3-(3-methylbutyl)piperidine-2,6-dione

• ChemBase ID: 238206
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: N1C(=O)C(CCC(C)C)CCC1=O
• Canonical SMILES: CC(CCC1CCC(=O)NC1=O)C
• InChI: InChI=1S/C10H17NO2/c1-7(2)3-4-8-5-6-9(12)11-10(8)13/h7-8H,3-6H2,1-2H3,(H,11,12,13)
• InChIKey: VBJQSNVWOVIBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)piperidine-2,6-dione
• IUPAC Traditional name: 3-(3-methylbutyl)piperidine-2,6-dione
• Synonyms: 3-(3-methylbutyl)piperidine-2,6-dione

Database IDs

• MDL Number: MFCD19584156
• PubChem SID: 164294116
• PubChem CID: 64159677

CALCULATED PROPERTIES

• Molar Refractivity: 49.8085 cm^3
• Polarizability: 19.710049 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.77219
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6148082
• LogD (pH = 7.4): 1.6147902
• Log P: 1.6148084

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%