ChemFOnt: Showing chemical card for 2,4-Dimethyl-2-pentenoic acid (CFc000020712)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:14 UTC

Chemfont ID

CFc000020712

Molecule Identification

Common Name

2,4-Dimethyl-2-pentenoic acid

Definition

2,4-Dimethyl-2-pentenoic acid is a flavouring ingredient.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dimethyl-2-pentenoate	Generator
FEMA 3143	HMDB

Chemical Formula

C₇H₁₂O₂

Average Molecular Weight

128.169

Monoisotopic Molecular Weight

128.083729628

IUPAC Name

(2E)-2,4-dimethylpent-2-enoic acid

Traditional Name

(2E)-2,4-dimethylpent-2-enoic acid

CAS Registry Number

66634-97-7

SMILES

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

InChI Identifier

InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+

InChI Key

DMHLGGQHOSTMJG-GQCTYLIASA-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

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0039819)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0039819)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039819)

Source

Endogenous

Endogenous (HMDB: HMDB0039819)

Animal

Animal (HMDB: HMDB0039819)

Exogenous

Food

Food (HMDB: HMDB0039819)

Exogenous (HMDB: HMDB0039819)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0039819)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0039819)

Lipid metabolism pathway (HMDB: HMDB0039819)

Cellular process

Cell signaling (HMDB: HMDB0039819)

Biochemical process

Lipid transport (HMDB: HMDB0039819)

Role

Biological role

Energy source (HMDB: HMDB0039819)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039819)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039819)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.49 g/L	ALOGPS
logP	1.86	ALOGPS
logP	2.05	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	5.13	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	36.47 m³·mol⁻¹	ChemAxon
Polarizability	14.13 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

HMDB0039819

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019470

KNApSAcK ID

Not Available

Chemspider ID

4515080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362565

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Dimethyl-2-pentenoic acid (CFc000020712)

MOL for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

3D MOL for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

3D SDF for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

3D-SDF for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

PDB for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

3D PDB for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

SMILES for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

INCHI for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

Structure for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)

3D Structure for CFc000020712 (2,4-Dimethyl-2-pentenoic acid)