4-oxocyclopentane-1,2-dicarboxylic acid

• ChemBase ID: 285163
• Molecular Formular: C7H8O5
• Molecular Mass: 172.13542
• Monoisotopic Mass: 172.03717336
• SMILES: C1(C(C(=O)O)CC(=O)C1)C(=O)O
• Canonical SMILES: O=C1CC(C(C1)C(=O)O)C(=O)O
• InChI: InChI=1S/C7H8O5/c8-3-1-4(6(9)10)5(2-3)7(11)12/h4-5H,1-2H2,(H,9,10)(H,11,12)
• InChIKey: CJSMOECOKYPHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxocyclopentane-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-oxocyclopentane-1,2-dicarboxylic acid
• Synonyms: 4-oxocyclopentane-1,2-dicarboxylic acid

Database IDs

• MDL Number: MFCD09701962
• PubChem SID: 180670694
• PubChem CID: 287120

CALCULATED PROPERTIES

• Acid pKa: 3.4218917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8891027
• LogD (pH = 7.4): -5.829868
• Log P: -0.51088536
• Molar Refractivity: 36.1262 cm^3
• Polarizability: 14.2722845 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%