(1R,3S)-cyclohexane-1,3-dicarboxylic acid

• ChemBase ID: 246516
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CCC1)O
• Canonical SMILES: OC(=O)[C@@H]1CCC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C8H12O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6+
• InChIKey: XBZSBBLNHFMTEB-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-cyclohexane-1,3-dicarboxylic acid
• IUPAC Traditional name: (1R,3S)-cyclohexane-1,3-dicarboxylic acid
• Synonyms: (1R,3S)-cyclohexane-1,3-dicarboxylic acid

Database IDs

• MDL Number: MFCD01311240
• PubChem SID: 164302426
• PubChem CID: 6432255

CALCULATED PROPERTIES

• Acid pKa: 3.9032474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3842628
• LogD (pH = 7.4): -4.8127675
• 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

• Hydrophobicity(logP): 0.748

Product Information

• Purity: 95%