rel-(1r,4r)-cyclohexane-1,4-dicarboxylic acid

• ChemBase ID: 796727
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: [C@@H]1(CC[C@@H](CC1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-
• InChIKey: PXGZQGDTEZPERC-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-cyclohexane-1,4-dicarboxylic acid
• IUPAC Traditional name: rel-(1r,4r)-cyclohexane-1,4-dicarboxylic acid
• Synonyms: trans-1,4-Cyclohexanedicarboxylic acid

Database IDs

• CAS Number: 619-82-9

CALCULATED PROPERTIES

• Acid pKa: 3.9035728
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3840083
• LogD (pH = 7.4): -4.8126807
• 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

Product Information

• Purity: 97%