rel-(1r,4r)-4-tert-butylcyclohexane-1-carboxylic acid

• ChemBase ID: 816122
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: [C@@H]1(CC[C@@H](CC1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)C(C)(C)C
• InChI: InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)/t8-,9-
• InChIKey: QVQKEGYITJBHRQ-KYZUINATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-tert-butylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,4r)-4-tert-butylcyclohexane-1-carboxylic acid
• Synonyms: TRANS-4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 943-29-3

CALCULATED PROPERTIES

• Acid pKa: 5.0472255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6252453
• LogD (pH = 7.4): 0.88210386
• Log P: 3.2088106
• Molar Refractivity: 52.0192 cm^3
• Polarizability: 20.77036 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%