4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one

• ChemBase ID: 119664
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C1(C2C3CC(C2)CC3)CC(C(=O)C(C1)C)C
• Canonical SMILES: O=C1C(C)CC(CC1C)C1CC2CC1CC2
• InChI: InChI=1S/C15H24O/c1-9-5-13(6-10(2)15(9)16)14-8-11-3-4-12(14)7-11/h9-14H,3-8H2,1-2H3
• InChIKey: RFIRDPUJDHCPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one
• IUPAC Traditional name: 4-{bicyclo[2.2.1]heptan-2-yl}-2,6-dimethylcyclohexan-1-one
• Synonyms: 4-(bicyclo[2.2.1]heptan-2-yl)-2,6-dimethylcyclohexanone

Database IDs

• PubChem SID: 162107846
• PubChem CID: 4890717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1284976
• LogD (pH = 7.4): 4.1284976
• Log P: 4.1284976
• Molar Refractivity: 65.7894 cm^3
• Polarizability: 26.251266 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true