2-heptylcyclohexan-1-ol

• ChemBase ID: 120369
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: C1(C(CCCCCCC)CCCC1)O
• Canonical SMILES: CCCCCCCC1CCCCC1O
• InChI: InChI=1S/C13H26O/c1-2-3-4-5-6-9-12-10-7-8-11-13(12)14/h12-14H,2-11H2,1H3
• InChIKey: KTSGYYQWXHRWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptylcyclohexan-1-ol
• IUPAC Traditional name: 2-heptylcyclohexan-1-ol
• Synonyms: 2-heptylcyclohexanol

Database IDs

• PubChem SID: 162214722
• PubChem CID: 2771867

CALCULATED PROPERTIES

• Acid pKa: 18.93012
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3130784
• LogD (pH = 7.4): 4.3130784
• Log P: 4.3130784
• Molar Refractivity: 61.3531 cm^3
• Polarizability: 24.583132 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true