(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid

• ChemBase ID: 797722
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: [C@@H]1([C@@H](CC[C@H](C1)C)C(C)C)C(=O)O
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)C(=O)O)C(C)C
• InChI: InChI=1S/C11H20O2/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h7-10H,4-6H2,1-3H3,(H,12,13)/t8-,9+,10-/m1/s1
• InChIKey: MNVSUVYRIVXDBK-KXUCPTDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexane-1-carboxylic acid
• Synonyms: (1R,2S,5R)-2-isopropyl-5-methyl-cyclohexanecarboxylic acid

Database IDs

• CAS Number: 16052-40-7

CALCULATED PROPERTIES

• Acid pKa: 5.0431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6091666
• LogD (pH = 7.4): 0.8652268
• Log P: 3.1957824
• Molar Refractivity: 52.0927 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: 97%