4,4-diethylpyrrolidin-2-one

• ChemBase ID: 58133
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1C(CC(=O)N1)(CC)CC
• Canonical SMILES: CCC1(CC)CNC(=O)C1
• InChI: InChI=1S/C8H15NO/c1-3-8(4-2)5-7(10)9-6-8/h3-6H2,1-2H3,(H,9,10)
• InChIKey: ILEMADCQUAAWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diethylpyrrolidin-2-one
• IUPAC Traditional name: 4,4-diethylpyrrolidin-2-one
• Synonyms: 4,4-Diethylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD15146419
• PubChem SID: 162062896
• PubChem CID: 21718840

CALCULATED PROPERTIES

• Acid pKa: 15.097893
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.052501
• LogD (pH = 7.4): 1.0525017
• Log P: 1.0525017
• Molar Refractivity: 40.3296 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false