(2Z)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-(propan-2-yl)cyclohexan-1-one

• ChemBase ID: 182202
• Molecular Formular: C18H24O2
• Molecular Mass: 272.38196
• Monoisotopic Mass: 272.17763001
• SMILES: C\1(=C/c2ccc(cc2)OC)/C(=O)C(CCC1C)C(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C\1/C(C)CCC(C1=O)C(C)C
• InChI: InChI=1S/C18H24O2/c1-12(2)16-10-5-13(3)17(18(16)19)11-14-6-8-15(20-4)9-7-14/h6-9,11-13,16H,5,10H2,1-4H3/b17-11-
• InChIKey: QSTJFIAMUAVWAO-BOPFTXTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-methoxyphenyl)methylidene]-3-methyl-6-(propan-2-yl)cyclohexan-1-one
• IUPAC Traditional name: (2Z)-6-isopropyl-2-[(4-methoxyphenyl)methylidene]-3-methylcyclohexan-1-one

Database IDs

• PubChem SID: 164238112
• PubChem CID: 5291755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.946563
• LogD (pH = 7.4): 4.946563
• Log P: 4.946563
• Molar Refractivity: 83.1297 cm^3
• Polarizability: 32.29731 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds