ChemFOnt: Showing chemical card for (3E)-pent-3-enoic acid (CFc000320466)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 04:48:46 UTC

Chemfont ID

CFc000320466

Molecule Identification

Common Name

(3E)-pent-3-enoic acid

Definition

3-PENTENOIC ACID, also known as (e)-3-pentenoate or C5:1, N-2 trans, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. Thus, 3-pentenoIC ACID is considered to be a fatty acid lipid molecule. 3-PENTENOIC ACID is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-3-Pentenoic acid	ChEBI
(e)-Pent-3-en-1-Oic acid	ChEBI
(e)-Pent-3-enoic acid	ChEBI
C5:1, N-2 trans	ChEBI
e-3-Pentensaeure	ChEBI
Pent-3t-enoic acid	ChEBI
trans-3-Pentenoic acid	ChEBI
trans-beta,gamma-Penteneoic acid	ChEBI
trans-Pent-3-ensaeure	ChEBI
(e)-3-Pentenoate	Generator
(e)-Pent-3-en-1-Oate	Generator
(e)-Pent-3-enoate	Generator
Pent-3t-enoate	Generator
trans-3-Pentenoate	Generator
trans-b,g-Penteneoate	Generator
trans-b,g-Penteneoic acid	Generator
trans-beta,gamma-Penteneoate	Generator
trans-Β,γ-penteneoate	Generator
trans-Β,γ-penteneoic acid	Generator
3-PENTENOate	Generator

Chemical Formula

C₅H₈O₂

Average Molecular Weight

100.117

Monoisotopic Molecular Weight

100.052429498

IUPAC Name

(3E)-pent-3-enoic acid

Traditional Name

trans-3-pentenoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+

InChI Key

UIUWNILCHFBLEQ-NSCUHMNNSA-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-3-enoic acid (CHEBI:38370 )
Unsaturated fatty acids (LMFA01030006 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	71.3 g/L	ALOGPS
logP	0.93	ALOGPS
logP	1	ChemAxon
logS	-0.15	ALOGPS
pKa (Strongest Acidic)	4.83	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	27.59 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445833

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282706

PDB ID

Not Available

ChEBI ID

38370

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3E)-pent-3-enoic acid (CFc000320466)

MOL for CFc000320466 ((3E)-pent-3-enoic acid)

3D MOL for CFc000320466 ((3E)-pent-3-enoic acid)

3D SDF for CFc000320466 ((3E)-pent-3-enoic acid)

3D-SDF for CFc000320466 ((3E)-pent-3-enoic acid)

PDB for CFc000320466 ((3E)-pent-3-enoic acid)

3D PDB for CFc000320466 ((3E)-pent-3-enoic acid)

SMILES for CFc000320466 ((3E)-pent-3-enoic acid)

INCHI for CFc000320466 ((3E)-pent-3-enoic acid)

Structure for CFc000320466 ((3E)-pent-3-enoic acid)

3D Structure for CFc000320466 ((3E)-pent-3-enoic acid)