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

• ChemBase ID: 56073
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: C1=C(CC(C(C1)C(=O)O)C(=O)O)C
• Canonical SMILES: CC1=CCC(C(C1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H12O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)
• InChIKey: YZPUIHVHPSUCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohex-4-ene-1,2-dicarboxylic acid
• IUPAC Traditional name: 4-methylcyclohex-4-ene-1,2-dicarboxylic acid
• Synonyms: 4-METHYL-4-CYCLOHEXENE-1,2-DICARBOXYLIC ACID; 4-Methylcyclohex-4-ene-1,2-dicarboxylic acid

Database IDs

• CAS Number: 13468-88-7
• MDL Number: MFCD00019416
• PubChem SID: 162060836
• PubChem CID: 263032

CALCULATED PROPERTIES

• Acid pKa: 3.9291675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7043033
• LogD (pH = 7.4): -3.6371083
• Log P: 0.99434066
• Molar Refractivity: 45.4844 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

DETAILS

MP Biomedicals - 05208462

MP Biomedicals Rare Chemical collection