3-(3-methoxyphenyl)cyclopentan-1-one

• ChemBase ID: 50327
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C1(c2cc(OC)ccc2)CC(=O)CC1
• Canonical SMILES: COc1cccc(c1)C1CCC(=O)C1
• InChI: InChI=1S/C12H14O2/c1-14-12-4-2-3-9(8-12)10-5-6-11(13)7-10/h2-4,8,10H,5-7H2,1H3
• InChIKey: ARRFLEJFTVGOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)cyclopentan-1-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)cyclopentan-1-one
• Synonyms: 3-(3-Methoxyphenyl)cyclopentanone

Database IDs

• MDL Number: MFCD11935187
• PubChem SID: 162055090
• PubChem CID: 19358508

CALCULATED PROPERTIES

• Acid pKa: 19.963646
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3067775
• LogD (pH = 7.4): 2.3067775
• Log P: 2.3067775
• Molar Refractivity: 54.7532 cm^3
• Polarizability: 21.393787 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false