(3E)-2-oxopent-3-enoic acid

• ChemBase ID: 1772
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: C/C=C/C(=O)C(=O)O
• Canonical SMILES: C/C=C/C(=O)C(=O)O
• InChI: InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/b3-2+
• InChIKey: IWARWSDDJHGZOW-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-oxopent-3-enoic acid
• IUPAC Traditional name: @2-oxo-3-pentenoic acid
• Synonyms: 2-Oxo-3-Pentenoic Acid

Database IDs

• PubChem SID: 46504701; 160965228
• PubChem CID: 5780665

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2163773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0530928
• LogD (pH = 7.4): -2.233715
• Log P: 1.208802
• Molar Refractivity: 28.3109 cm^3
• Polarizability: 10.370052 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.77
• LOG S: -0.76
• Solubility (Water): 1.98e+01 g/l

DETAILS

DrugBank - DB02005

Drug information: experimental