Cyclodecanone

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

What is the Cyclodecanone?

The molecule Cyclodecanone presents a molecular formula of C10H18O and its IUPAC name is cyclodecanone.

Cyclodecanone is a cyclic ketone with the molecular formula C11H16O. This colourless liquid is the smallest cyclic ketone with ten carbon atoms. It is insoluble in water but miscible with most organic solvents. Cyclodecanone is used as a reagent in organic synthesis..

3D structure

Cartesian coordinates

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

2D drawing

 

Cyclodecanone SXOZDDAFVJANJP-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Cyclodecanone

 

Molecule descriptors

 
IUPAC namecyclodecanone
InChI codeInChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3
InChI KeySXOZDDAFVJANJP-UHFFFAOYSA-N
SMILESO=C1CCCCCCCCC1

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 namecyclodecanone
Molecular formulaC10H18O
Molecular weight154.249
Melting point (ºC)24
Boiling point (ºC)-
Density (g/cm3)0.958
Molar refractivity48.27
LogP3.1
Topological polar surface area26.3

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.