2-{bicyclo[2.2.1]heptan-2-yl}-3,5-dimethylcyclohexan-1-one

• ChemBase ID: 121627
• Molecular Formular: C15H24O
• Molecular Mass: 220.35046
• Monoisotopic Mass: 220.18271539
• SMILES: C1(C2C(=O)CC(CC2C)C)C2CC(C1)CC2
• Canonical SMILES: CC1CC(C)C(C(=O)C1)C1CC2CC1CC2
• InChI: InChI=1S/C15H24O/c1-9-5-10(2)15(14(16)6-9)13-8-11-3-4-12(13)7-11/h9-13,15H,3-8H2,1-2H3
• InChIKey: OMRXGTVRYFLYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bicyclo[2.2.1]heptan-2-yl}-3,5-dimethylcyclohexan-1-one
• IUPAC Traditional name: 2-{bicyclo[2.2.1]heptan-2-yl}-3,5-dimethylcyclohexan-1-one
• Synonyms: 2-(bicyclo[2.2.1]heptan-2-yl)-3,5-dimethylcyclohexanone

Database IDs

• PubChem SID: 162215980
• PubChem CID: 4894031

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8725302
• LogD (pH = 7.4): 3.8725302
• Log P: 3.8725302
• Molar Refractivity: 65.7635 cm^3
• Polarizability: 26.251266 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true