3-methylcyclohex-4-ene-1,2-dicarboxylic acid

• ChemBase ID: 56074
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C1=CCC(C(C1C)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1C(C)C=CCC1C(=O)O
• InChI: InChI=1S/C9H12O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-3,5-7H,4H2,1H3,(H,10,11)(H,12,13)
• InChIKey: ZPRXNOLDOXHXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclohex-4-ene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3-methylcyclohex-4-ene-1,2-dicarboxylic acid
• Synonyms: 3-Methylcyclohex-4-ene-1,2-dicarboxylic acid

Database IDs

• CAS Number: 40469-16-7
• MDL Number: MFCD00037157
• PubChem SID: 162060837
• PubChem CID: 142459

CALCULATED PROPERTIES

• Acid pKa: 4.6195707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07466619
• LogD (pH = 7.4): -3.3424518
• Log P: 1.0379984
• Molar Refractivity: 45.751 cm^3
• Polarizability: 17.458984 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false