ChemFOnt: Showing chemical card for (2E)-3-methylpent-2-enoic acid (CFc000150072)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:32:27 UTC

Chemfont ID

CFc000150072

Molecule Identification

Common Name

(2E)-3-methylpent-2-enoic acid

Definition

(E)-3-Methyl-2-pentenoic acid 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. Based on a literature review very few articles have been published on (E)-3-Methyl-2-pentenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(e)-3-Methyl-2-pentenoate	Generator

Chemical Formula

C₆H₁₀O₂

Average Molecular Weight

114.144

Monoisotopic Molecular Weight

114.068079562

IUPAC Name

(2E)-3-methylpent-2-enoic acid

Traditional Name

(2E)-3-methylpent-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C(O)=O)=C(\C)CC

InChI Identifier

InChI=1S/C6H10O2/c1-3-5(2)4-6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+

InChI Key

RSFQOQOSOMBPEJ-SNAWJCMRSA-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

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15.8 g/L	ALOGPS
logP	1.51	ALOGPS
logP	1.61	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	5.12	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	31.85 m³·mol⁻¹	ChemAxon
Polarizability	12.15 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

HMDB0169664

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4583067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5473433

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E)-3-methylpent-2-enoic acid (CFc000150072)

MOL for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

3D MOL for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

3D SDF for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

3D-SDF for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

PDB for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

3D PDB for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

SMILES for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

INCHI for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

Structure for CFc000150072 ((2E)-3-methylpent-2-enoic acid)

3D Structure for CFc000150072 ((2E)-3-methylpent-2-enoic acid)