3-(3-methoxyphenyl)cyclobutan-1-one

• ChemBase ID: 259655
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: C1(c2cc(OC)ccc2)CC(=O)C1
• Canonical SMILES: COc1cccc(c1)C1CC(=O)C1
• InChI: InChI=1S/C11H12O2/c1-13-11-4-2-3-8(7-11)9-5-10(12)6-9/h2-4,7,9H,5-6H2,1H3
• InChIKey: IPWMCQQBNNYEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)cyclobutan-1-one
• IUPAC Traditional name: 3-(3-methoxyphenyl)cyclobutan-1-one
• Synonyms: 3-(3-methoxyphenyl)cyclobutan-1-one

Database IDs

• MDL Number: MFCD11848456
• PubChem SID: 164315565
• PubChem CID: 71758706

CALCULATED PROPERTIES

• Acid pKa: 19.478722
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8622087
• LogD (pH = 7.4): 1.8622087
• Log P: 1.8622087
• Molar Refractivity: 50.1522 cm^3
• Polarizability: 19.551092 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.224

Product Information

• Purity: 95%