(1S,6R)-8,8-dimethylbicyclo[4.2.0]octan-7-one

• ChemBase ID: 240577
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: C1(C(=O)[C@H]2[C@@H]1CCCC2)(C)C
• Canonical SMILES: O=C1[C@@H]2CCCC[C@@H]2C1(C)C
• InChI: InChI=1S/C10H16O/c1-10(2)8-6-4-3-5-7(8)9(10)11/h7-8H,3-6H2,1-2H3/t7-,8+/m1/s1
• InChIKey: UCKQUWDHMIIOJY-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-8,8-dimethylbicyclo[4.2.0]octan-7-one
• IUPAC Traditional name: (1S,6R)-8,8-dimethylbicyclo[4.2.0]octan-7-one
• Synonyms: (1S,6R)-8,8-dimethylbicyclo[4.2.0]octan-7-one

Database IDs

• MDL Number: MFCD22392171
• PubChem SID: 164296487
• PubChem CID: 71360806

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9534743
• LogD (pH = 7.4): 2.9534743
• Log P: 2.9534743
• Molar Refractivity: 44.6438 cm^3
• Polarizability: 17.763361 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%