trans-2-Heptene

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

What is the trans-2-Heptene?

The molecule trans-2-Heptene presents a molecular formula of C7H14 and its IUPAC name is trans-2-heptene.

Trans-2-Heptene is a hydrocarbon with the chemical formula C7H14. This colourless liquid is a minor component of petroleum. It is a branched alkene with the double bond located at the 2-position..

This molecule is insoluble in water but is miscible with most organic solvents. It has a boiling point of 98.4 °C and a melting point of -103.5 °C..

This compound is used as a starting material in the synthesis of many other organic compounds. For example, it can be converted into heptanal, which is used as a flavouring agent..

The name "trans-2-heptene" comes from from the fact that this is a trans alkene with the double bond located at the 2-position..

3D structure

Cartesian coordinates

Geometry of trans-2-Heptene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

trans-2-Heptene OTTZHAVKAVGASB-HWKANZROSA-N chemical compound 2D structure molecule svg
trans-2-Heptene

 

Molecule descriptors

 
IUPAC nametrans-2-heptene
InChI codeInChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
InChI KeyOTTZHAVKAVGASB-HWKANZROSA-N
SMILESC(=C\CCCC)/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-2-heptene
Molecular formulaC7H14
Molecular weight98.1861
Melting point (ºC)-109
Boiling point (ºC)98
Density (g/cm3)0.701
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.