ChemFOnt: Showing chemical card for (±)-2-Methyl-4-pentenoic acid (CFc000333153)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:58 UTC

Chemfont ID

CFc000333153

Molecule Identification

Common Name

(±)-2-Methyl-4-pentenoic acid

Definition

Flavouring ingredient

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-4-pentenoate	Generator
2-Methylpent-4-en-1-Oic acid	HMDB
2-Methylpent-4-enoic acid	HMDB
FEMA 3511	HMDB
Methylallylacetic acid	HMDB

Chemical Formula

C₆H₁₀O₂

Average Molecular Weight

114.1424

Monoisotopic Molecular Weight

114.068079564

IUPAC Name

2-methylpent-4-enoic acid

Traditional Name

2-methylpent-4-enoic acid

CAS Registry Number

1575-74-2

SMILES

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

InChI Identifier

InChI=1S/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)

InChI Key

HVRZYSHVZOELOH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Methyl-branched fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Unsaturated 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

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB31158)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	27.9 g/L	ALOGPS
logP	1.23	ALOGPS
logP	1.61	ChemAxon
logS	-0.61	ALOGPS
pKa (Strongest Acidic)	4.94	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	3	ChemAxon
Refractivity	31.09 m³·mol⁻¹	ChemAxon
Polarizability	11.97 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

HMDB0031158

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003172

KNApSAcK ID

Not Available

Chemspider ID

478125

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

549519

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (±)-2-Methyl-4-pentenoic acid (CFc000333153)

MOL for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

3D MOL for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

3D SDF for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

3D-SDF for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

PDB for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

3D PDB for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

SMILES for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

INCHI for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

Structure for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)

3D Structure for CFc000333153 ((±)-2-Methyl-4-pentenoic acid)