trans-1,3-Dimethylcyclobutane

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for trans-1,3-Dimethylcyclobutane are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the trans-1,3-Dimethylcyclobutane?

The molecule trans-1,3-Dimethylcyclobutane presents a molecular formula of C6H12 and its IUPAC name is trans-1,3-dimethylcyclobutane.

A trans-1,3-dimethylcyclobutane molecule is a four-carbon ring with two methyl groups attached at the 1 and 3 positions. The molecule has a structure that is similar to that of a cyclohexane molecule, except that the methyl groups are located on opposite sides of the ring. The trans-1,3-dimethylcyclobutane molecule is a non-polar molecule and is insoluble in water. The molecule is used as a starting material for the synthesis of other organic compounds..

3D structure

Cartesian coordinates

Geometry of trans-1,3-Dimethylcyclobutane in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

trans-1,3-Dimethylcyclobutane WKHRDGKOKYBNDZ-IZLXSQMJSA-N chemical compound 2D structure molecule svg
trans-1,3-Dimethylcyclobutane

 

Molecule descriptors

 
IUPAC nametrans-1,3-dimethylcyclobutane
InChI codeInChI=1S/C8H16/c1-3-5-7-8-6-4-2/h5,7H,3-4,6,8H2,1-2H3/b7-5+
InChI KeyWKHRDGKOKYBNDZ-IZLXSQMJSA-N
SMILES[C@H]1(C[C@H](C1)C)C

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.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC nametrans-1,3-dimethylcyclobutane
Molecular formulaC6H12
Molecular weight84.1595
Melting point (ºC)-
Boiling point (ºC)58
Density (g/cm3)0.702
Molar refractivity28.84
LogP2.1
Topological polar surface area-

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.