Phytonadione

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Phytonadione are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Phytonadione?

The molecule Phytonadione presents a molecular formula of C31H46O2 and its IUPAC name is 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione.

Phytonadione is a molecule that belongs in plants. It is a precursor to vitamin A, and it is thought to have antioxidant properties. Phytonadione belongs in many fruits and vegetables, and it is also available in supplement form..

3D structure

Cartesian coordinates

Geometry of Phytonadione in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Phytonadione MBWXNTAXLNYFJB-NKFFZRIASA-N chemical compound 2D structure molecule svg
Phytonadione

 

Molecule descriptors

 
IUPAC name2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
InChI codeInChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
InChI KeyMBWXNTAXLNYFJB-NKFFZRIASA-N
SMILESCC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (E)-phytonadione
  • (R*,R*-(E))-(1)-2-Methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone
  • 1,4-NAPHTHALENEDIONE, 2-METHYL-3-((2E,7R,11R)-3,7,11,15-TETRAMETHYL-2-HEXADECEN-1-YL)-, REL-
  • 1,4-Naphthalenedione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl)-
  • 1,4-Naphthalenedione, 2-methyl-3-((2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl)-
  • 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-
  • 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, (R-(R*,R*-(E)))-
  • 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-, [R-[R*,R*-(E)]]-
  • 1,4-Naphthalenedione,2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl]-
  • 1,4-Naphthoquinone, 2-methyl-3-phytyl-
  • 10485-69-5
  • 11104-38-4
  • 2',3'-trans-Vitamin K1
  • 2-METHYL-3-((2E,7R,11R)-3,7,11,15-TETRAMETHYL-2-HEXADECENYL)-1,4-NAPHTHALENEDIONE
  • 2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione
  • 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalened- ione
  • 2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione
  • 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone
  • 2-Methyl-3-[(2E)-3,7,11,15-tetramethyl-2-hexadecenyl]naphthoquinone #
  • 2-Methyl-3-phythyl-1,4-naphthochinon
  • 2-Methyl-3-phytyl-1,4-naphthochinon
  • 2-Methyl-3-phytyl-1,4-naphthoquinone
  • 2-Methyl-3-phytyl-1,4-napthoquinone
  • 2-methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec
  • 2-methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione
  • 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]-1,4-dihydronaphthalene-1,4-dione
  • 2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-dione
  • 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
  • 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;Vitamin K1
  • 214V063
  • 3-Phytylmenadione
  • 79083-00-4
  • 84-80-0
  • 84C51B31-3CE2-476B-BE66-A84BDD46A513
  • A840928
  • AB00698065_04
  • AC-34846
  • AS-13734
  • Antihemorrhagic vitamin
  • Aqua mephyton
  • Aqua-Mephytin
  • Aquamephyton
  • BDBM24782
  • BDBM50553259
  • BIDD:GT0793
  • C31H46O2 (2-methyl-3-phytyl-1,4-naphthoquinone)
  • CCG-213568
  • CS-6376
  • Combinal K1
  • DB01022
  • DSSTox_CID_3472
  • DSSTox_GSID_23472
  • DSSTox_RID_77041
  • Fitomenadiona
  • Fitomenadione
  • HMS2094G09
  • HMS2270J10
  • HSDB 3162
  • HY-N0684
  • K-Ject
  • Kanavit
  • Kativ N
  • Kephton
  • Kinadion
  • Konakion
  • Konakion mm
  • Konakion mm paed
  • LMPR02030028
  • MFCD00214063
  • MLF3D1712D
  • MLS001074732
  • Mephyton
  • Mono-Kay
  • Monodion
  • NCGC00159423-02
  • NCGC00159423-03
  • NSC 270681
  • NSC-270681
  • NSC-760373
  • NSC760373
  • Neokay
  • Orakay
  • PHYLLOQUINONE, (E)-
  • PHYTOMENADIONE, (E)-
  • PHYTONADIONE, (E)-
  • Pharmakon1600-01505485
  • Phyllochinon
  • Phyllochinonum
  • Phylloquinone
  • Phylloquinone e-form
  • Phythyl-menadion
  • Phytomenadione
  • Phytomenadionum
  • Phytonadione
  • Phytonadione, (E)-(+/-)-
  • Phytonadione, K1
  • Phytonadionum
  • Phytylmenadione
  • Q-201934
  • Q186093
  • S5Z3U87QHF
  • SBI-0206926.P001
  • SMR000112043
  • SR-05000001941
  • SR-05000001941-1
  • Synthex P
  • VITAMIN K
  • VITAMIN K1; 2-METHYL-3-PHYTYL-1,4-NAPHTHOQUINONE
  • Vitamin K 1
  • Vitamin K1
  • Vitamin K1 (E-Phytonadione)
  • Vitamin K1 (Phylloquinone)
  • Vitamin K1 (generic)
  • Vitamin K1 ,(S)
  • Vitamin K1-18O(Mixture of 1-18O and 4-18O)
  • Vitamin k1 oil
  • VitaminK1
  • W-108488
  • [r-[r*,R*-(E)]]-2-Methyl-3-(3,7,11,15-tetramethyl-2-hexadecenyl)-1,4-napthalenedione
  • [r-[r*,R*-(E)]]-2-Methyl-3-(3-7,11,15-tetramethyl-2-hexadecenyl)-1,4-naphthalenedione
  • a-Phylloquinone
  • alpha-Phylloquinone
  • phytonadione
  • rel-2-Methyl-3-((7R,11R,E)-3,7,11,15-tetramethylhexadec-2-en-1-yl)naphthalene-1,4-dione
  • s4698
  • trans-Phylloquinone
  • trans-Phytomenadione
  • vitamin K1, 11

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC3831332
  • CAS-84-80-0
  • UNII-S5Z3U87QHF
  • UNII-MLF3D1712D
  • AKOS015841892
  • DTXSID8023472
  • CHEMBL1550
  • CHEBI:18067
  • Tox21_111655
  • Tox21_111655_1
  • EINECS 201-564-2
  • EINECS 234-330-3
  • EINECS 279-052-3
  • SCHEMBL3882
  • SCHEMBL351365

Physico-Chemical properties

IUPAC name2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Molecular formulaC31H46O2
Molecular weight450.696
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity144.72
LogP9.2
Topological polar surface area34.1

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.