What is the molecular formula of (1S,2S)-1,2-diethylcyclopentane?

(1S,2S)-1,2-diethylcyclopentane has a molecular formula of C9H18

What is the InChI Key of (1S,2S)-1,2-diethylcyclopentane molecule?

The InChI Key of (1S,2S)-1,2-diethylcyclopentane is: JKMYLSLBFNMSFP-IUCAKERBSA-N.

What is the molecular weight of (1S,2S)-1,2-diethylcyclopentane?

(1S,2S)-1,2-diethylcyclopentane presents a molecular weight of 126.24 g/mol.

(1S,2S)-1,2-diethylcyclopentane

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

Table of Contents

1. What is (1S,2S)-1,2-diethylcyclopentane?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is (1S,2S)-1,2-diethylcyclopentane?

The molecule (1S,2S)-1,2-diethylcyclopentane presents a molecular formula of C9H18 and its IUPAC name is (1S,2S)-1,2-diethylcyclopentane.

3D structure

Cartesian coordinates

Geometry of (1S,2S)-1,2-diethylcyclopentane in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

(1S,2S)-1,2-diethylcyclopentane JKMYLSLBFNMSFP-IUCAKERBSA-N chemical compound 2D structure molecule svg — (1S,2S)-1,2-diethylcyclopentane

Molecule descriptors

IUPAC name	(1S,2S)-1,2-diethylcyclopentane
InChI code	InChI=1S/C9H18/c1-3-8-6-5-7-9(8)4-2/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChI Key	JKMYLSLBFNMSFP-IUCAKERBSA-N
SMILES	CC[C@H]1CCC[C@@H]1CC

Physico-Chemical properties

IUPAC name	(1S,2S)-1,2-diethylcyclopentane
Molecular formula	C9H18
Molecular weight	126.24
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	4.3
Topological polar surface area	0

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.