2-(3-methylbutyl)cyclohexan-1-ol

• ChemBase ID: 120375
• Molecular Formular: C11H22O
• Molecular Mass: 170.29178
• Monoisotopic Mass: 170.16706532
• SMILES: C1(CCC(C)C)C(O)CCCC1
• Canonical SMILES: CC(CCC1CCCCC1O)C
• InChI: InChI=1S/C11H22O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h9-12H,3-8H2,1-2H3
• InChIKey: BUZQSNSPVVCNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)cyclohexan-1-ol
• IUPAC Traditional name: 2-(3-methylbutyl)cyclohexan-1-ol
• Synonyms: 2-isopentylcyclohexanol

Database IDs

• PubChem SID: 162214728
• PubChem CID: 2771869

CALCULATED PROPERTIES

• Acid pKa: 18.930115
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2663913
• LogD (pH = 7.4): 3.2663913
• Log P: 3.2663913
• Molar Refractivity: 52.0987 cm^3
• Polarizability: 20.891735 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true