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

• ChemBase ID: 286755
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: O=C(C1C(CC=CC1)C(=O)O)O
• Canonical SMILES: OC(=O)C1CC=CCC1C(=O)O
• InChI: InChI=1S/C8H10O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H,9,10)(H,11,12)
• InChIKey: ILUAAIDVFMVTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-4-ene-1,2-dicarboxylic acid
• IUPAC Traditional name: cyclohex-4-ene-1,2-dicarboxylic acid
• Synonyms: Cis-4-Cyclohexene-1,2-dicarboxylic acid

Database IDs

• CAS Number: 2305-26-2
• MDL Number: MFCD00070482
• PubChem SID: 180672286
• PubChem CID: 16823

CALCULATED PROPERTIES

• Acid pKa: 3.8187265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0813432
• LogD (pH = 7.4): -4.0315948
• Log P: 0.75097936
• Molar Refractivity: 41.2024 cm^3
• Polarizability: 15.641671 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%