ChemFOnt: Showing chemical card for 3-hydroxy-3-methyl-5-oxopentanoic acid (CFc000136330)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:09:48 UTC

Chemfont ID

CFc000136330

Molecule Identification

Common Name

3-hydroxy-3-methyl-5-oxopentanoic acid

Definition

Mevaldic acid, also known as mevaldate, 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 very few articles have been published on Mevaldic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Hydroxy-3-methyl-5-oxopentanoate	ChEBI
Mevaldate	ChEBI
3-Hydroxy-3-methyl-5-oxopentanoic acid	Generator
Mevaldic acid, (+-)-isomer	MeSH
3-Hydroxy-3-methylglutaraldehydic acid	MeSH

Chemical Formula

C₆H₁₀O₄

Average Molecular Weight

146.142

Monoisotopic Molecular Weight

146.057908802

IUPAC Name

3-hydroxy-3-methyl-5-oxopentanoic acid

Traditional Name

mevaldic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)

InChI Key

CWCYSIIDJAVQSK-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
Beta-hydroxy aldehyde
Alpha-hydrogen aldehyde
Tertiary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Aldehyde
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

3-hydroxy monocarboxylic acid (CHEBI:17646 )
5-oxo monocarboxylic acid (CHEBI:17646 )

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	188 g/L	ALOGPS
logP	-0.34	ALOGPS
logP	-0.91	ChemAxon
logS	0.11	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.21 m³·mol⁻¹	ChemAxon
Polarizability	13.64 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

HMDB0155922

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

144345

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164657

PDB ID

Not Available

ChEBI ID

17646

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-hydroxy-3-methyl-5-oxopentanoic acid (CFc000136330)

MOL for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

3D MOL for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

3D SDF for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

3D-SDF for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

PDB for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

3D PDB for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

SMILES for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

INCHI for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

Structure for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)

3D Structure for CFc000136330 (3-hydroxy-3-methyl-5-oxopentanoic acid)