5-methyl-2-(propan-2-ylidene)cyclohexan-1-one

• ChemBase ID: 84801
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: O=C1C(=C(C)C)CCC(C1)C
• Canonical SMILES: CC1CCC(=C(C)C)C(=O)C1
• InChI: InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3
• InChIKey: NZGWDASTMWDZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-ylidene)cyclohexan-1-one
• IUPAC Traditional name: (+-)-pulegone
• Synonyms: 5-methyl-2-(1-methylethylidene)cyclohexanone

Database IDs

• MDL Number: MFCD00001653
• PubChem SID: 162071917
• PubChem CID: 6988

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8565173
• LogD (pH = 7.4): 2.8565173
• Log P: 2.8565173
• Molar Refractivity: 47.1294 cm^3
• Polarizability: 18.259748 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true