What is the molecular formula of (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid?

(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid has a molecular formula of C22H32O2

(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

Q: What is the InChI Key of (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid molecule?

The InChI Key of (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid is: MBMBGCFOFBJSGT-NIQHLCGCSA-N.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid?

The molecule (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid presents a molecular formula of C22H32O2 and its IUPAC name is (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid.

3D structure

Cartesian coordinates

Geometry of (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid MBMBGCFOFBJSGT-NIQHLCGCSA-N chemical compound 2D structure molecule svg — (4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid

Molecule descriptors

IUPAC name	(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
InChI code	InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18+
InChI Key	MBMBGCFOFBJSGT-NIQHLCGCSA-N
SMILES	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCC(=O)O

Physico-Chemical properties

IUPAC name	(4E,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Molecular formula	C22H32O2
Molecular weight	328.5
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	6.2
Topological polar surface area	37.3

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

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow 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(K_ow) (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.