cis-3-Heptene

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

What is the cis-3-Heptene?

The molecule cis-3-Heptene presents a molecular formula of C7H14 and its IUPAC name is cis-3-heptene.

Cis-3-Heptene is a hydrocarbon with the chemical formula C7H14. It is a colorless liquid with a boiling point of 98.4 °C and a density of 0.813 g/mL..

Cis-3-Heptene is a member of the alkene class of hydrocarbons. Alkenes are molecules that contain a carbon-carbon double bond. The "cis" in the name refers to the fact that the two methyl groups (CH3) are on the same side of the double bond. The "3" in the name refers to the fact that the double bond is located at the 3rd carbon atom from the end of the molecule..

Cis-3-Heptene is used as a starting material in the synthesis of a variety of chemicals, including heptanal and heptanoic acid..

3D structure

Cartesian coordinates

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

2D drawing

 

cis-3-Heptene WZHKDGJSXCTSCK-ALCCZGGFSA-N chemical compound 2D structure molecule svg
cis-3-Heptene

 

Molecule descriptors

 
IUPAC namecis-3-heptene
InChI codeInChI=1S/C10H18O/c11-10-8-6-4-2-1-3-5-7-9-10/h1-9H2
InChI KeyWZHKDGJSXCTSCK-ALCCZGGFSA-N
SMILESC(=C\CCC)\CC

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 namecis-3-heptene
Molecular formulaC7H14
Molecular weight98.1861
Melting point (ºC)-
Boiling point (ºC)96
Density (g/cm3)0.700
Molar refractivity35.29
LogP2.8
Topological polar surface area17.1

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.