2-Oxobutyric acid (Compound)

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ID	2391
Name	2-Oxobutyric acid
Synonyms	2-Oxobutanoic acid; 2-Ketobutyric acid; 2-Ketobutanoic acid; alpha-Ketobutyric acid; 3-Methylpyruvic acid
Structure	MOL SDF PDB SMILES InChI Structure for EE002391 (2-Oxobutyric acid) 3D Structure for EE002391 (2-Oxobutyric acid) Mrv1652309032023492D 7 6 0 0 0 0 999 V2000 2.4602 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7456 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 0.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 1.7457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > <DATABASE_ID> EE002391 > <DATABASE_NAME> ExposomeExplorer > <SMILES> CCC(=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) > <INCHI_KEY> TYEYBOSBBBHJIV-UHFFFAOYSA-N > <FORMULA> C4H6O3 > <MOLECULAR_WEIGHT> 102.0886 > <EXACT_MASS> 102.031694058 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 13 > <JCHEM_AVERAGE_POLARIZABILITY> 9.1994455800129 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-oxobutanoic acid > <ALOGPS_LOGP> 0.07 > <JCHEM_LOGP> 0.7664098003333332 > <ALOGPS_LOGS> -0.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.1869864284881544 > <JCHEM_PKA_STRONGEST_BASIC> -9.650960797412663 > <JCHEM_POLAR_SURFACE_AREA> 54.37 > <JCHEM_REFRACTIVITY> 22.616600000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.92e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-oxobutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Keto acids and derivatives > Short-chain keto acids and derivatives
CAS number	600-18-0
PubChem ID	58
ChEBI ID	30831
FooDB ID	FDB030356
HMDB ID	HMDB0000005

Chemical data

MolDBi data

IUPAC Name	2-oxobutanoic acid
Traditional IUPAC Name	2-oxobutanoic acid
Formula	C4H6O3
InChI	InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChI Key	TYEYBOSBBBHJIV-UHFFFAOYSA-N
Molecular weight	102.0886
Exact mass	102.031694058
SMILES	CCC(=O)C(O)=O

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Keto acids and derivatives
Sub Class	Short-chain keto acids and derivatives
Direct Parent	Short-chain keto acids and derivatives
Alternative Parents	Alpha-keto acids and derivatives Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives

Publications with 2-Oxobutyric acid

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