(1R)-3-(2-methylpropyl)-5-(propan-2-yl)cyclohexan-1-ol

• ChemBase ID: 119613
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: C1(CC(C[C@H](C1)O)CC(C)C)C(C)C
• Canonical SMILES: CC(CC1C[C@@H](O)CC(C1)C(C)C)C
• InChI: InChI=1S/C13H26O/c1-9(2)5-11-6-12(10(3)4)8-13(14)7-11/h9-14H,5-8H2,1-4H3/t11?,12?,13-/m1/s1
• InChIKey: MCWJUBQOTUYWAC-WXRRBKDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-3-(2-methylpropyl)-5-(propan-2-yl)cyclohexan-1-ol
• IUPAC Traditional name: (1R)-3-isopropyl-5-(2-methylpropyl)cyclohexan-1-ol
• Synonyms: (1R)-3-isobutyl-5-isopropylcyclohexanol

Database IDs

• PubChem SID: 162108080
• PubChem CID: 16394606

CALCULATED PROPERTIES

• Acid pKa: 18.62275
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7624757
• LogD (pH = 7.4): 3.7624757
• Log P: 3.7624757
• Molar Refractivity: 61.2729 cm^3
• Polarizability: 24.583132 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_NC-1476

Diastereomers