1-(4-methylbenzoyl)azepan-2-one

• ChemBase ID: 118914
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: N1(C(=O)c2ccc(cc2)C)C(=O)CCCCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCCCC1=O
• InChI: InChI=1S/C14H17NO2/c1-11-6-8-12(9-7-11)14(17)15-10-4-2-3-5-13(15)16/h6-9H,2-5,10H2,1H3
• InChIKey: LJYRKZNNJAVORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzoyl)azepan-2-one
• IUPAC Traditional name: 1-(4-methylbenzoyl)azepan-2-one
• Synonyms: 1-(4-methylbenzoyl)azepan-2-one

Database IDs

• MDL Number: MFCD16652246
• PubChem SID: 162103144
• PubChem CID: 49671045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6657321
• LogD (pH = 7.4): 2.6657321
• Log P: 2.6657321
• Molar Refractivity: 66.7375 cm^3
• Polarizability: 25.314737 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.613

Product Information

• Purity: 95+%