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

• ChemBase ID: 198606
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: C(=O)(c1ccc(cc1)OC)CCC1C(=O)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC1CCCC1=O
• InChI: InChI=1S/C15H18O3/c1-18-13-8-5-12(6-9-13)15(17)10-7-11-3-2-4-14(11)16/h5-6,8-9,11H,2-4,7,10H2,1H3
• InChIKey: XDBHNSZPDYXQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254516
• PubChem CID: 3634338

CALCULATED PROPERTIES

• Acid pKa: 16.33271
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7520752
• LogD (pH = 7.4): 2.7520752
• Log P: 2.7520752
• Molar Refractivity: 69.3686 cm^3
• Polarizability: 26.97179 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