3,7-dimethylazepan-2-one

• ChemBase ID: 279171
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1(=O)NC(CCCC1C)C
• Canonical SMILES: CC1CCCC(C(=O)N1)C
• InChI: InChI=1S/C8H15NO/c1-6-4-3-5-7(2)9-8(6)10/h6-7H,3-5H2,1-2H3,(H,9,10)
• InChIKey: WWUOGQCCSLVOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethylazepan-2-one
• IUPAC Traditional name: 3,7-dimethylazepan-2-one
• Synonyms: 3,7-dimethylazepan-2-one

Database IDs

• MDL Number: MFCD19220773
• PubChem SID: 164335081
• PubChem CID: 15453856

CALCULATED PROPERTIES

• Acid pKa: 14.967842
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2690883
• LogD (pH = 7.4): 1.2690893
• Log P: 1.2690893
• Molar Refractivity: 40.4532 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%