7-ethyl-1-methylazepan-2-one

• ChemBase ID: 81884
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(C(=O)CCCCC1CC)C
• Canonical SMILES: CCC1CCCCC(=O)N1C
• InChI: InChI=1S/C9H17NO/c1-3-8-6-4-5-7-9(11)10(8)2/h8H,3-7H2,1-2H3
• InChIKey: XSKPOKGKRYRLBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1-methylazepan-2-one
• IUPAC Traditional name: 7-ethyl-1-methylazepan-2-one
• Synonyms: 7-Ethyl-1-methylazepan-2-one

Database IDs

• MDL Number: MFCD00219396
• PubChem SID: 162069003
• PubChem CID: 2777887

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4722997
• LogD (pH = 7.4): 1.4723015
• Log P: 1.4723015
• Molar Refractivity: 45.2994 cm^3
• Polarizability: 17.784136 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant