ChemFOnt: Showing chemical card for 3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid (CFc000227594)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:47 UTC

Chemfont ID

CFc000227594

Molecule Identification

Common Name

3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid

Definition

Naphthenic acids, also known as cobalt naphthenate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Based on a literature review very few articles have been published on Naphthenic acids.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cobalt naphthenate	MeSH
Lead naphthenate	MeSH
Naphthenic acid	MeSH
Naphthenic acid, lead salt	MeSH
3-[(1S,3R)-3-Ethylcyclopentyl]propanoate	Generator

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Weight

170.252

Monoisotopic Molecular Weight

170.13067982

IUPAC Name

3-(3-ethylcyclopentyl)propanoic acid

Traditional Name

3-(3-ethylcyclopentyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCC1CCC(CCC(O)=O)C1

InChI Identifier

InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)

InChI Key

WVRFSLWCFASCIS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	3.55	ALOGPS
logP	2.81	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	5.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	47.57 m³·mol⁻¹	ChemAxon
Polarizability	20.19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0248059

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17215358

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20849290

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid (CFc000227594)

MOL for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

3D MOL for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

3D SDF for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

3D-SDF for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

PDB for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

3D PDB for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

SMILES for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

INCHI for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

Structure for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)

3D Structure for CFc000227594 (3-[(1S,3R)-3-Ethylcyclopentyl]propanoic acid)