2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one

• ChemBase ID: 207999
• Molecular Formular: C16H26O
• Molecular Mass: 234.37704
• Monoisotopic Mass: 234.19836545
• SMILES: C12(C(CC(C1(C)C)CC2)C1C(=O)CCCC1)C
• Canonical SMILES: O=C1CCCCC1C1CC2C(C1(C)CC2)(C)C
• InChI: InChI=1S/C16H26O/c1-15(2)11-8-9-16(15,3)13(10-11)12-6-4-5-7-14(12)17/h11-13H,4-10H2,1-3H3
• InChIKey: HSJYMPWZFSRNHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one
• IUPAC Traditional name: 2-{1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one

Database IDs

• PubChem SID: 164263909
• PubChem CID: 4833890

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1856055
• LogD (pH = 7.4): 4.1856055
• Log P: 4.1856055
• Molar Refractivity: 70.1651 cm^3
• Polarizability: 28.096231 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds