rel-(1r,4r)-4-(propan-2-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 795790
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: [C@@H]1(CC[C@@H](CC1)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CC[C@H](CC1)C(=O)O)C
• InChI: InChI=1S/C10H18O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/t8-,9-
• InChIKey: YRQKWRUZZCBSIG-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-(propan-2-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,4r)-4-isopropylcyclohexane-1-carboxylic acid
• Synonyms: trans-4-Isopropylcyclohexyl carboxylic acid

Database IDs

• CAS Number: 7077/5/6

CALCULATED PROPERTIES

• Acid pKa: 5.005544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2940385
• LogD (pH = 7.4): 0.54327315
• Log P: 2.9087634
• Molar Refractivity: 47.5441 cm^3
• Polarizability: 18.930742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%