1-heptylpyrrolidin-2-one

• ChemBase ID: 804962
• Molecular Formular: C11H21NO
• Molecular Mass: 183.29054
• Monoisotopic Mass: 183.1623143
• SMILES: N1(C(=O)CCC1)CCCCCCC
• Canonical SMILES: CCCCCCCN1CCCC1=O
• InChI: InChI=1S/C11H21NO/c1-2-3-4-5-6-9-12-10-7-8-11(12)13/h2-10H2,1H3
• InChIKey: OKYCNPJFMLCRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-heptylpyrrolidin-2-one
• IUPAC Traditional name: 1-heptylpyrrolidin-2-one
• Synonyms: 1-HEPTYL-2-PYRROLIDONE

Database IDs

• CAS Number: 69343-70-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3016717
• LogD (pH = 7.4): 2.3016717
• Log P: 2.3016717
• Molar Refractivity: 54.8312 cm^3
• Polarizability: 21.46927 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%