ChemFOnt: Showing chemical card for 2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid (CFc000144690)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:23:00 UTC

Chemfont ID

CFc000144690

Molecule Identification

Common Name

2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid

Definition

2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety. 2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Hydroxy-3-oxo-2-pentylcyclopentyl)acetate	Generator

Chemical Formula

C₁₂H₂₀O₄

Average Molecular Weight

228.288

Monoisotopic Molecular Weight

228.136159124

IUPAC Name

2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid

Traditional Name

(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1C(CC(O)=O)CC(O)C1=O

InChI Identifier

InChI=1S/C12H20O4/c1-2-3-4-5-9-8(7-11(14)15)6-10(13)12(9)16/h8-10,13H,2-7H2,1H3,(H,14,15)

InChI Key

WBVSOGJBSIXLQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jasmonic acids. These are lipids containing or derived from a jasmonic acid, with a structure characterized by the presence of an alkene chain linked to a 2-(3-oxocyclopentyl)acetic acid moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Jasmonic acids

Alternative Parents

Substituents

Jasmonic acid
Cyclopentanol
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.13 g/L	ALOGPS
logP	1.37	ALOGPS
logP	1.91	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	58.93 m³·mol⁻¹	ChemAxon
Polarizability	24.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0164282

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid (CFc000144690)

MOL for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

3D MOL for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

3D SDF for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

3D-SDF for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

PDB for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

3D PDB for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

SMILES for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

INCHI for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

Structure for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)

3D Structure for CFc000144690 (2-(4-hydroxy-3-oxo-2-pentylcyclopentyl)acetic acid)