ChemFOnt: Showing chemical card for 2-Pentenoic acid (CFc000013603)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:02 UTC

Chemfont ID

CFc000013603

Molecule Identification

Common Name

2-Pentenoic acid

Definition

2-Pentenoic acid is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E)-2-Pentenoic acid	ChEBI
(e)-2-Pentenic acid	ChEBI
(e)-2-Pentenoic acid	ChEBI
(e)-Pent-2-en-1-Oic acid	ChEBI
5:1, N-3 trans	ChEBI
C5:1, N-3 trans	ChEBI
e-2-Pentencarbonsaeure	ChEBI
Pent-2t-ensaeure	ChEBI
trans-2-Pentenic acid	ChEBI
trans-2-Pentenoic acid	ChEBI
trans-alpha,beta-Penteneoic acid	ChEBI
trans-Pent-2-ensaeure	ChEBI
(2E)-2-Pentenoate	Generator
(e)-2-Pentenate	Generator
(e)-2-Pentenoate	Generator
(e)-Pent-2-en-1-Oate	Generator
trans-2-Pentenate	Generator
trans-2-Pentenoate	Generator
trans-a,b-Penteneoate	Generator
trans-a,b-Penteneoic acid	Generator
trans-alpha,beta-Penteneoate	Generator
trans-Α,β-penteneoate	Generator
trans-Α,β-penteneoic acid	Generator
2-Pentenoate	Generator
(2Z)-2-Pentenoic acid	HMDB
(2Z)-Pent-2-enoic acid	HMDB
(Z)-2-Pentenoic acid	HMDB
2-En-valproic acid	HMDB
2-Ene-vpa	HMDB
2-N-Propyl-2-pentenoic acid	HMDB
Amicetose	HMDB
C2H5CH=chcooh	HMDB
cis-alpha,beta-Penteneoic acid	HMDB
b-Ethyl acrylate	Generator
b-Ethyl acrylic acid	Generator
beta-Ethyl acrylate	Generator
Β-ethyl acrylate	Generator
Β-ethyl acrylic acid	Generator
Pent-2-enoic acid, (e)-isomer	MeSH
Pent-2-enoic acid	MeSH

Chemical Formula

C₅H₈O₂

Average Molecular Weight

100.1158

Monoisotopic Molecular Weight

100.0524295

IUPAC Name

(2E)-pent-2-enoic acid

Traditional Name

trans-2-pentenoic acid

CAS Registry Number

626-98-2

SMILES

CC\C=C\C(O)=O

InChI Identifier

InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+

InChI Key

YIYBQIKDCADOSF-ONEGZZNKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

pent-2-enoic acid (CHEBI:38366 )
Unsaturated fatty acids (LMFA01030005 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0032459)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0032459)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032459)

Source

Endogenous

Endogenous (HMDB: HMDB0032459)

Animal

Animal (HMDB: HMDB0032459)

Exogenous

Food

Food (HMDB: HMDB0032459)

Exogenous (HMDB: HMDB0032459)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0032459)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0032459)

Lipid metabolism pathway (HMDB: HMDB0032459)

Cellular process

Cell signaling (HMDB: HMDB0032459)

Biochemical process

Lipid transport (HMDB: HMDB0032459)

Role

Biological role

Energy source (HMDB: HMDB0032459)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0032459)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	42.6 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.36	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	5.03	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	2	ChemAxon
Refractivity	27.57 m³·mol⁻¹	ChemAxon
Polarizability	10.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon