3,3-diethylpyrrolidine-2,5-dione

• ChemBase ID: 253101
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: N1C(=O)C(CC1=O)(CC)CC
• Canonical SMILES: CCC1(CC)CC(=O)NC1=O
• InChI: InChI=1S/C8H13NO2/c1-3-8(4-2)5-6(10)9-7(8)11/h3-5H2,1-2H3,(H,9,10,11)
• InChIKey: CDTVXZXPNNELFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3,3-diethylpyrrolidine-2,5-dione
• Synonyms: 3,3-diethylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD08691355
• PubChem SID: 164309011
• PubChem CID: 222690

CALCULATED PROPERTIES

• Acid pKa: 10.424234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9946612
• LogD (pH = 7.4): 0.9942605
• Log P: 0.99466634
• Molar Refractivity: 40.5589 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.924

Product Information

• Purity: 95%