5,5-dimethylazepan-2-one

• ChemBase ID: 279272
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1(=O)NCCC(CC1)(C)C
• Canonical SMILES: O=C1NCCC(CC1)(C)C
• InChI: InChI=1S/C8H15NO/c1-8(2)4-3-7(10)9-6-5-8/h3-6H2,1-2H3,(H,9,10)
• InChIKey: PLCFEDJJWIYOSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethylazepan-2-one
• IUPAC Traditional name: 5,5-dimethylazepan-2-one
• Synonyms: 5,5-dimethylazepan-2-one

Database IDs

• MDL Number: MFCD19217766
• PubChem SID: 164335182
• PubChem CID: 10796842

CALCULATED PROPERTIES

• Acid pKa: 15.128287
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.89659274
• LogD (pH = 7.4): 0.8965942
• Log P: 0.8965942
• Molar Refractivity: 40.4836 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%