3,5,5-trimethylpyrrolidin-2-one

• ChemBase ID: 284974
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C1(=O)NC(CC1C)(C)C
• Canonical SMILES: O=C1NC(CC1C)(C)C
• InChI: InChI=1S/C7H13NO/c1-5-4-7(2,3)8-6(5)9/h5H,4H2,1-3H3,(H,8,9)
• InChIKey: JJXUKXQTFKDOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylpyrrolidin-2-one
• IUPAC Traditional name: 3,5,5-trimethylpyrrolidin-2-one
• Synonyms: 3,5,5-trimethylpyrrolidin-2-one; 3,5,5-trimethyl-2-pyrrolidinone

Database IDs

• MDL Number: MFCD19982761
• PubChem SID: 180670505
• PubChem CID: 247984

CALCULATED PROPERTIES

• Acid pKa: 14.805513
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6605286
• LogD (pH = 7.4): 0.66052866
• Log P: 0.66052866
• Molar Refractivity: 35.8894 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 0.584

Product Information

• Purity: 95%