2-[(2-methoxyphenyl)methyl]cyclopentan-1-one

• ChemBase ID: 244319
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C(c1c(OC)cccc1)C1C(=O)CCC1
• Canonical SMILES: COc1ccccc1CC1CCCC1=O
• InChI: InChI=1S/C13H16O2/c1-15-13-8-3-2-5-11(13)9-10-6-4-7-12(10)14/h2-3,5,8,10H,4,6-7,9H2,1H3
• InChIKey: MLAXLJRAOMDRJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyphenyl)methyl]cyclopentan-1-one
• IUPAC Traditional name: 2-[(2-methoxyphenyl)methyl]cyclopentan-1-one
• Synonyms: 2-[(2-methoxyphenyl)methyl]cyclopentan-1-one

Database IDs

• MDL Number: MFCD16073835
• PubChem SID: 164300229
• PubChem CID: 61673820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0073133
• LogD (pH = 7.4): 3.0073133
• Log P: 3.0073133
• Molar Refractivity: 59.3801 cm^3
• Polarizability: 23.23764 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%