4-oxohex-2-enedioic acid

• ChemBase ID: 128188
• Molecular Formular: C6H6O5
• Molecular Mass: 158.10884
• Monoisotopic Mass: 158.02152329
• SMILES: OC(=O)CC(=O)C=CC(=O)O
• Canonical SMILES: OC(=O)C=CC(=O)CC(=O)O
• InChI: InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)
• InChIKey: SOXXPQLIZIPMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxohex-2-enedioic acid
• IUPAC Traditional name: 4-oxohex-2-enedioic acid
• Synonyms: 2-Maleylacetic acid; Maleoylacetic acid; Maleylacetic acid

Database IDs

• CAS Number: 24740-88-3
• Beilstein Number: 8404489
• PubChem SID: 162222499
• PubChem CID: 419; 5462172
• CHEBI ID: 19672
• Chemspider ID: 4575314
• KEGG ID: C02222
• MeSH Name: Maleoylacetic+acid
• Wikipedia Title: Maleylacetic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.7117674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.1907887
• LogD (pH = 7.4): -6.571296
• Log P: 0.18093964
• Molar Refractivity: 34.5022 cm^3
• Polarizability: 12.906476 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true