5-ethyl-3-methylpyrrolidin-2-one

• ChemBase ID: 284995
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C1(=O)NC(CC1C)CC
• Canonical SMILES: CCC1NC(=O)C(C1)C
• InChI: InChI=1S/C7H13NO/c1-3-6-4-5(2)7(9)8-6/h5-6H,3-4H2,1-2H3,(H,8,9)
• InChIKey: ATOHDTBQPJZGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-methylpyrrolidin-2-one
• IUPAC Traditional name: 5-ethyl-3-methylpyrrolidin-2-one
• Synonyms: 5-ethyl-3-methylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD19225815
• PubChem SID: 180670526
• PubChem CID: 20363361

CALCULATED PROPERTIES

• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.895341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.902474
• LogD (pH = 7.4): 0.9024744
• Log P: 0.9024744
• Molar Refractivity: 35.7752 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.594

Product Information

• Purity: 95%