Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110197
Identification
Name: 2-oxobut-3-enanoate
Description:Not Available
Structure
Thumb
Synonyms:Not Available
Chemical Formula: C4H3O3
Average Molecular Weight: 99.066
Monoisotopic Molecular Weight: 100.0160439947
InChI Key: DGUBLKUCHAAUFT-UHFFFAOYSA-M
InChI: InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)/p-1
CAS number: Not Available
IUPAC Name:Not Available
Traditional IUPAC Name: Not Available
SMILES:C=CC(=O)C(=O)[O-]
Chemical Taxonomy
Taxonomy DescriptionThis compound 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 ClassOrganic acids and derivatives
Class Keto acids and derivatives
Sub ClassShort-chain keto acids and derivatives
Direct Parent Short-chain keto acids and derivatives
Alternative Parents
Substituents
  • Short-chain keto acid
  • Alpha-keto acid
  • Fatty acyl
  • Unsaturated fatty acid
  • Acryloyl-group
  • Alpha,beta-unsaturated ketone
  • Enone
  • Carboxylic acid salt
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular Framework Aliphatic acyclic compounds
External Descriptors
  • a small molecule (2-OXOBUT-3-ENANOATE)
Physical Properties
State: Not Available
Charge:Not Available
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Molecular Weight99.065 g/molPubChem
XLogP3-AA0.9 PubChem
Hydrogen Bond Donor Count0 PubChem
Hydrogen Bond Acceptor Count3 PubChem
Rotatable Bond Count1 PubChem
Exact Mass99.008 g/molPubChem
Monoisotopic Mass99.008 g/molPubChem
Topological Polar Surface Area57.2 A^2PubChem
Heavy Atom Count7 PubChem
Formal Charge-1 PubChem
Complexity109 PubChem
Isotope Atom Count0 PubChem
Defined Atom Stereocenter Count0 PubChem
Undefined Atom Stereocenter Count0 PubChem
Defined Bond Stereocenter Count0 PubChem
Undefined Bond Stereocenter Count0 PubChem
Covalently-Bonded Unit Count1 PubChem
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
Spectra
Spectra: Not Available
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
ChemSpider7822300
PubChem9543327