5,5-dimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase ID: 80386
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: OC1C2CC(C(C2)C1)(C)C
• Canonical SMILES: OC1CC2CC1CC2(C)C
• InChI: InChI=1S/C9H16O/c1-9(2)5-6-3-7(9)4-8(6)10/h6-8,10H,3-5H2,1-2H3
• InChIKey: NFVLRTVRHRAPFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC Traditional name: 5,5-dimethylbicyclo[2.2.1]heptan-2-ol
• Synonyms: 5,5-dimethylbicyclo[2.2.1]heptan-2-ol

Database IDs

• MDL Number: MFCD00829775
• PubChem SID: 162067506
• PubChem CID: 2776069

CALCULATED PROPERTIES

• Acid pKa: 18.3681
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.611457
• LogD (pH = 7.4): 1.611457
• Log P: 1.611457
• Molar Refractivity: 40.9162 cm^3
• Polarizability: 16.468021 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true