4-cyclohexyl-4-methylpentan-2-one

• ChemBase ID: 121763
• Molecular Formular: C12H22O
• Molecular Mass: 182.30248
• Monoisotopic Mass: 182.16706532
• SMILES: C(CC(=O)C)(C1CCCCC1)(C)C
• Canonical SMILES: CC(=O)CC(C1CCCCC1)(C)C
• InChI: InChI=1S/C12H22O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3
• InChIKey: OAFJAALOFJVHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-4-methylpentan-2-one
• IUPAC Traditional name: 4-cyclohexyl-4-methylpentan-2-one
• Synonyms: 4-cyclohexyl-4-methylpentan-2-one

Database IDs

• PubChem SID: 162216116
• PubChem CID: 78640

CALCULATED PROPERTIES

• Acid pKa: 19.573282
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4400184
• LogD (pH = 7.4): 3.4400184
• Log P: 3.4400184
• Molar Refractivity: 55.5968 cm^3
• Polarizability: 22.187208 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true