2-cyano-N-octylacetamide

• ChemBase ID: 229109
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N#CCC(=O)NCCCCCCCC
• Canonical SMILES: CCCCCCCCNC(=O)CC#N
• InChI: InChI=1S/C11H20N2O/c1-2-3-4-5-6-7-10-13-11(14)8-9-12/h2-8,10H2,1H3,(H,13,14)
• InChIKey: LJXZSEPGWGOYCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-octylacetamide
• IUPAC Traditional name: 2-cyano-N-octylacetamide
• Synonyms: 2-Cyano-N-octyl-acetamide

Database IDs

• CAS Number: 39581-22-1
• MDL Number: MFCD00228008
• PubChem SID: 164285019
• PubChem CID: 2305616

CALCULATED PROPERTIES

• Acid pKa: 8.4976845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2453034
• LogD (pH = 7.4): 2.212451
• Log P: 2.2457387
• Molar Refractivity: 56.9636 cm^3
• Polarizability: 22.039528 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%