Compound: 3-Methyl-2-oxobutanoic acid
SMILES: O=C(O)C(=O)C(C)C
InChIKey: QHKABHOOEWYVLI-UHFFFAOYSA-N
Synonyms: 3-Methyl-2-oxobutanoic acid, 759-05-7, 3-Methyl-2-oxobutyric acid, alpha-Ketoisovalerate, alpha-ketovaline, 2-Oxo-3-methylbutanoic acid, Dimethylpyruvic acid, Butanoic acid, 3-methyl-2-oxo-, 2-ketovaline, 2-keto-3-methylbutyric acid, Isopropylglyoxylic acid, 2-Oxo-3-methylbutyric acid, alpha-Oxoisovaleric acid, alpha-keto-valine, 2-Ketoisovalerate, alpha-oxo-beta-methylbutyricacid, 34P71D50E0, CHEBI:16530, alpha-Oxo-beta-methylbutyric acid, FEMA NO. 3869, ACID-, calcium ketovaline, RefChem:555768, 212-065-4, 3-methyl-2-oxo-butanoic acid, 2-Ketoisovaleric acid, alpha-Ketoisovaleric acid, 2-Oxoisovaleric acid, 2-oxoisovalerate, KETOVALINE, MFCD00040427, alpha-keto-isovaleric acid, 3-methyl-2-oxo-Butyric acid, CHEMBL146554, 2-Oxo-3-methylbutanoic acid >90%, alpha-oxoisovalerate, 3-methyl-2-ketobutanoic acid, a-ketoisovaleric acid, ketoisovaleric acid, KIV, 3-Methyl-2-oxobuttersaeure, Dimethylpyruvate, a-Oxoisovalerate, a-Ketoisovalerate, UNII-34P71D50E0, Isopropylglyoxylate, (RS)-3-Methyl-2-oxobuttersaeure, a-keto-Isovalerate, EINECS 212-065-4, a-Oxoisovaleric acid, Valine, 2-oxo-, 2-Ketoisvaleric acid, a-keto-Isovaleric acid, a-Oxo-b-methylbutyrate, 2-keto-isovaleric acid, a-keto-b-Methylbutyrate, 2-Oxo-3-methylbutyrate, 2-keto-3-Methylbutyrate, 3-Methyl-2-oxobutinoate, 2-Oxo-3-methyl-butyrate, 3-methyl-2-oxo-Butyrate, 3-METHYL-2-OXOBUTYRIC ACIDDISCONTINUED, 3-methyl-2-oxo-Butanoate, a-Oxo-b-methylbutyric acid, bmse000101, 3-Methyl-2-oxobutanoicacid, a-keto-b-Methylbutyric acid, SCHEMBL42329, 3-Methyl-2-oxobutinoic acid, alpha-Oxo-beta-methylbutyrate, 2-OXO-ISOVALERIC ACID, alpha-keto-beta-Methylbutyrate, 3-methyl-2-oxo butanoic acid, orb1301973, orb3141490, SCHEMBL6848810, DTXSID6061078, QHKABHOOEWYVLI-UHFFFAOYSA-N, .ALPHA.-OXOISOVALERIC ACID, alpha-keto-beta-Methylbutyric acid, .ALPHA.-KETOISOVALERIC ACID, HY-W006057R, .ALPHA.-KETO-ISOVALERIC ACID, BDBM50390989, EBC-47576, LMFA01020274, s6148, AKOS006272906, MSK70022-100M, CS-W006057, DB04074, DS-0555, HY-W006057, 3-Methyl-2-oxobutanoic acid (Standard), FO153267, SY005235, DB-075036, 3-METHYL-2-OXOBUTANOIC ACID [FHFI], ALPHA-KETOISOVALERIC ACID; KETOVALINE, NS00014308, .ALPHA.-OXO-.BETA.-METHYLBUTYRIC ACID, C00141, EN300-142834, F214722, Q2823217, 3-Methyl-2-oxobutanoic acid Solution in Methanol, 100ug/mL, 9131EA12-7229-4467-B548-60787FD0B557
Theoretical properties:
molecular_formula: C5H8O3
molecular_weight: 116.11 g/mol
exact_mass: 116.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 1.115-1.120
solubility: Soluble in water
Descriptions:
pubchem: 3-methyl-2-oxobutanoic acid is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a branched-chain keto acid and a 2-oxo monocarboxylic acid. It is functionally related to a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.
chebi: A 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid.
chembl: 2-Oxoisovalerate is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Ketoisovaleric acid is an organic compound with the formula (CH3)2CHC(O)CO2H.  It is a ketoacid.  With a melting point just above room temperature, it is usually an oil or semi-solid.  The compound is colorless. It is a metabolite of valine and a precursor to pantothenic acid, a prosthetic group found in several cofactors.  In the biological context, is usually encountered as its conjugate base ketoisovalerate, (CH3)2CHC(O)CO2−.