3,3-dipentylpyrrolidin-2-one

• ChemBase ID: 810599
• Molecular Formular: C14H27NO
• Molecular Mass: 225.37028
• Monoisotopic Mass: 225.20926449
• SMILES: N1C(=O)C(CC1)(CCCCC)CCCCC
• Canonical SMILES: CCCCCC1(CCCCC)CCNC1=O
• InChI: InChI=1S/C14H27NO/c1-3-5-7-9-14(10-8-6-4-2)11-12-15-13(14)16/h3-12H2,1-2H3,(H,15,16)
• InChIKey: BBJSZVCBBHPMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dipentylpyrrolidin-2-one
• IUPAC Traditional name: 3,3-dipentylpyrrolidin-2-one
• Synonyms: 3,3-DIPENTYL-PYRROLIDIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 15.21165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.07594
• LogD (pH = 7.4): 4.0759406
• Log P: 4.0759406
• Molar Refractivity: 68.1414 cm^3
• Polarizability: 27.001234 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%