5,5,6-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 79860
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: O=C1C2C(C(C)(C)C(C2)C1)C
• Canonical SMILES: O=C1CC2CC1C(C2(C)C)C
• InChI: InChI=1S/C10H16O/c1-6-8-4-7(5-9(8)11)10(6,2)3/h6-8H,4-5H2,1-3H3
• InChIKey: TZAXGXBLCOILBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 5,5,6-trimethylbicyclo[2.2.1]heptan-2-one
• Synonyms: 5,5,6-trimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• MDL Number: MFCD03789588
• PubChem SID: 162044623
• PubChem CID: 376006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2839904
• LogD (pH = 7.4): 2.2839904
• Log P: 2.2839904
• Molar Refractivity: 44.5396 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true