ChemFOnt: Showing chemical card for 3-methyl-4-oxopentanoic acid (CFc000144124)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:22:03 UTC

Chemfont ID

CFc000144124

Molecule Identification

Common Name

3-methyl-4-oxopentanoic acid

Definition

3-Methyl-4-oxopentanoic acid belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. 3-Methyl-4-oxopentanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Methyl-4-oxopentanoate	Generator
b-Methyllevulinate	Generator
b-Methyllevulinic acid	Generator
beta-Methyllevulinate	Generator
Β-methyllevulinate	Generator
Β-methyllevulinic acid	Generator

Chemical Formula

C₆H₁₀O₃

Average Molecular Weight

130.143

Monoisotopic Molecular Weight

130.062994182

IUPAC Name

3-methyl-4-oxopentanoic acid

Traditional Name

3-methyl-4-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)

InChI Key

NFIWUVRBASXMGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Gamma-keto acids and derivatives

Direct Parent

Gamma-keto acids and derivatives

Alternative Parents

Substituents

Gamma-keto acid
Methyl-branched fatty acid
Short-chain keto acid
Branched fatty acid
Fatty acyl
Ketone
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	55.3 g/L	ALOGPS
logP	0.24	ALOGPS
logP	0.47	ChemAxon
logS	-0.37	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	31.66 m³·mol⁻¹	ChemAxon
Polarizability	12.93 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

HMDB0163716

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

246523

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-methyl-4-oxopentanoic acid (CFc000144124)

MOL for CFc000144124 (3-methyl-4-oxopentanoic acid)

3D MOL for CFc000144124 (3-methyl-4-oxopentanoic acid)

3D SDF for CFc000144124 (3-methyl-4-oxopentanoic acid)

3D-SDF for CFc000144124 (3-methyl-4-oxopentanoic acid)

PDB for CFc000144124 (3-methyl-4-oxopentanoic acid)

3D PDB for CFc000144124 (3-methyl-4-oxopentanoic acid)

SMILES for CFc000144124 (3-methyl-4-oxopentanoic acid)

INCHI for CFc000144124 (3-methyl-4-oxopentanoic acid)

Structure for CFc000144124 (3-methyl-4-oxopentanoic acid)

3D Structure for CFc000144124 (3-methyl-4-oxopentanoic acid)