3,5-dioxocyclohexane-1-carboxylic acid

• ChemBase ID: 81435
• Molecular Formular: C7H8O4
• Molecular Mass: 156.13602
• Monoisotopic Mass: 156.04225874
• SMILES: OC(=O)C1CC(=O)CC(=O)C1
• Canonical SMILES: O=C1CC(=O)CC(C1)C(=O)O
• InChI: InChI=1S/C7H8O4/c8-5-1-4(7(10)11)2-6(9)3-5/h4H,1-3H2,(H,10,11)
• InChIKey: MCGPFJGIBKPQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dioxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3,5-dioxocyclohexane-1-carboxylic acid
• Synonyms: 5-Carboxycyclohexane-1,3-dione; 3,5-Dioxocyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 42858-60-6
• MDL Number: MFCD09836162
• PubChem SID: 162068554
• PubChem CID: 14371458

CALCULATED PROPERTIES

• Acid pKa: 3.8836274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5778289
• LogD (pH = 7.4): -3.1786664
• Log P: 0.043655418
• Molar Refractivity: 35.1805 cm^3
• Polarizability: 13.718678 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant