(1R)-cyclohexane-1,2-dicarboxylic acid

• ChemBase ID: 243884
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1([C@H](C(=O)O)CCCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCC[C@H]1C(=O)O
• InChI: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6?/m1/s1
• InChIKey: QSAWQNUELGIYBC-LWOQYNTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-cyclohexane-1,2-dicarboxylic acid
• IUPAC Traditional name: (1R)-cyclohexane-1,2-dicarboxylic acid
• Synonyms: cyclohexane-1,2-dicarboxylic acid

Database IDs

• PubChem SID: 164299794
• PubChem CID: 69203236

CALCULATED PROPERTIES

• Acid pKa: 3.8924077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6280815
• LogD (pH = 7.4): -3.563488
• Log P: 1.112901
• Molar Refractivity: 40.0858 cm^3
• Polarizability: 15.894539 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.876

Product Information

• Purity: 95%