ChemFOnt: Showing chemical card for 3-Methyl-2-Pentenedioic acid (CFc000220563)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:39:44 UTC

Chemfont ID

CFc000220563

Molecule Identification

Common Name

3-Methyl-2-Pentenedioic acid

Definition

3-methylpent-2-enedioic 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. 3-methylpent-2-enedioic acid is a weakly acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methylpent-2-enedioate	Generator

Chemical Formula

C₆H₈O₄

Average Molecular Weight

144.126

Monoisotopic Molecular Weight

144.042258738

IUPAC Name

3-methylpent-2-enedioic acid

Traditional Name

3-methyl-2-pentenedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)

InChI Key

WKRBKYFIJPGYQC-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
Dicarboxylic 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

Urine (PMID: 28157703)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	8.69 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.29	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.51 m³·mol⁻¹	ChemAxon
Polarizability	13.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0240300

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99884

PDB ID

8EW

ChEBI ID

144330

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Methyl-2-Pentenedioic acid (CFc000220563)

MOL for CFc000220563 (3-Methyl-2-Pentenedioic acid)

3D MOL for CFc000220563 (3-Methyl-2-Pentenedioic acid)

3D SDF for CFc000220563 (3-Methyl-2-Pentenedioic acid)

3D-SDF for CFc000220563 (3-Methyl-2-Pentenedioic acid)

PDB for CFc000220563 (3-Methyl-2-Pentenedioic acid)

3D PDB for CFc000220563 (3-Methyl-2-Pentenedioic acid)

SMILES for CFc000220563 (3-Methyl-2-Pentenedioic acid)

INCHI for CFc000220563 (3-Methyl-2-Pentenedioic acid)

Structure for CFc000220563 (3-Methyl-2-Pentenedioic acid)

3D Structure for CFc000220563 (3-Methyl-2-Pentenedioic acid)