2-[3-(4-methoxyphenyl)-3-oxopropyl]cyclohexan-1-one

• ChemBase ID: 201473
• Molecular Formular: C16H20O3
• Molecular Mass: 260.3282
• Monoisotopic Mass: 260.1412445
• SMILES: C(=O)(c1ccc(cc1)OC)CCC1C(=O)CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC1CCCCC1=O
• InChI: InChI=1S/C16H20O3/c1-19-14-9-6-13(7-10-14)16(18)11-8-12-4-2-3-5-15(12)17/h6-7,9-10,12H,2-5,8,11H2,1H3
• InChIKey: BNAFQQVBCCSNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methoxyphenyl)-3-oxopropyl]cyclohexan-1-one
• IUPAC Traditional name: 2-[3-(4-methoxyphenyl)-3-oxopropyl]cyclohexan-1-one

Database IDs

• PubChem SID: 164257383
• PubChem CID: 3755833

CALCULATED PROPERTIES

• Acid pKa: 16.332867
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1966438
• LogD (pH = 7.4): 3.1966438
• Log P: 3.1966438
• Molar Refractivity: 73.9696 cm^3
• Polarizability: 28.81272 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds