ChemFOnt: Showing chemical card for (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid (CFc000011411)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:09 UTC

Chemfont ID

CFc000011411

Molecule Identification

Common Name

(Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid

Definition

(Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid is found in pulses. (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid is a constituent of Vicia faba

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-3-oxo-2-(2-Pentenyl)-1-cyclopenteneacetate	Generator
2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopent-1-en-1-yl}acetate	HMDB

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

IUPAC Name

2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopent-1-en-1-yl}acetic acid

Traditional Name

{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopent-1-en-1-yl}acetic acid

CAS Registry Number

120282-76-0

SMILES

CC\C=C\CC1=C(CC(O)=O)CCC1=O

InChI Identifier

InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15)/b4-3+

InChI Key

QAAHGFINENUHAR-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030197)
Cytoplasm (HMDB: HMDB0030197)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030197)

Source

Endogenous

Endogenous (HMDB: HMDB0030197)

Plant

Fabaceae (HMDB: HMDB0030197)

Exogenous

Food

Food (HMDB: HMDB0030197)

Pulse

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0030197)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	2.3	ALOGPS
logP	2.22	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	59.17 m³·mol⁻¹	ChemAxon
Polarizability	22.78 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

HMDB0030197

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002015

KNApSAcK ID

C00054584

Chemspider ID

30776818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14262444

PDB ID

Not Available

ChEBI ID

168229

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid (CFc000011411)

MOL for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

3D MOL for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

3D SDF for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

3D-SDF for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

PDB for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

3D PDB for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

SMILES for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

INCHI for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

Structure for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)

3D Structure for CFc000011411 ((Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid)