3-(2-oxocyclododecyl)propanenitrile

• ChemBase ID: 79428
• Molecular Formular: C15H25NO
• Molecular Mass: 235.3651
• Monoisotopic Mass: 235.19361443
• SMILES: N#CCCC1C(=O)CCCCCCCCCC1
• Canonical SMILES: N#CCCC1CCCCCCCCCCC1=O
• InChI: InChI=1S/C15H25NO/c16-13-9-11-14-10-7-5-3-1-2-4-6-8-12-15(14)17/h14H,1-12H2
• InChIKey: ODLPPPHRABBMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxocyclododecyl)propanenitrile
• IUPAC Traditional name: 3-(2-oxocyclododecyl)propanenitrile
• Synonyms: 3-(2-oxocyclododecyl)propanenitrile

Database IDs

• CAS Number: 62940-04-9
• MDL Number: MFCD00180248
• PubChem SID: 162044191
• PubChem CID: 2775082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.325437
• LogD (pH = 7.4): 4.325437
• Log P: 4.325437
• Molar Refractivity: 70.2746 cm^3
• Polarizability: 27.544813 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%