ChemFOnt: Showing chemical card for 2-hydroxy-4-methylpentanedioic acid (CFc000139283)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:14:51 UTC

Chemfont ID

CFc000139283

Molecule Identification

Common Name

2-hydroxy-4-methylpentanedioic acid

Definition

SCHEMBL23567127 belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review a significant number of articles have been published on SCHEMBL23567127.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-4-methylpentanedioate	Generator

Chemical Formula

C₆H₁₀O₅

Average Molecular Weight

162.141

Monoisotopic Molecular Weight

162.052823422

IUPAC Name

2-hydroxy-4-methylpentanedioic acid

Traditional Name

2-hydroxy-4-methylpentanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H10O5/c1-3(5(8)9)2-4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)

InChI Key

QKVKHQRMNQCNPZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Hydroxy fatty acid
Short-chain hydroxy acid
Methyl-branched fatty acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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	98.7 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-0.28	ChemAxon
logS	-0.22	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.2 m³·mol⁻¹	ChemAxon
Polarizability	14.81 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

HMDB0158875

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

60609003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59873007

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-hydroxy-4-methylpentanedioic acid (CFc000139283)

MOL for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

3D MOL for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

3D SDF for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

3D-SDF for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

PDB for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

3D PDB for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

SMILES for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

INCHI for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

Structure for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)

3D Structure for CFc000139283 (2-hydroxy-4-methylpentanedioic acid)