3,3-dimethylpiperidin-2-one

• ChemBase ID: 308938
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C1(=O)C(C)(C)CCCN1
• Canonical SMILES: O=C1NCCCC1(C)C
• InChI: InChI=1S/C7H13NO/c1-7(2)4-3-5-8-6(7)9/h3-5H2,1-2H3,(H,8,9)
• InChIKey: VCGTVWAYTIKLRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpiperidin-2-one
• IUPAC Traditional name: 3,3-dimethylpiperidin-2-one
• Synonyms: 3,3-dimethyl-2-piperidinone

Database IDs

• CAS Number: 23789-83-5
• MDL Number: MFCD10000575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9639599
• LogD (pH = 7.4): 0.96395993
• Log P: 0.96395993
• Molar Refractivity: 35.9344 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2