2-cyano-N-hexadecylacetamide

• ChemBase ID: 229104
• Molecular Formular: C19H36N2O
• Molecular Mass: 308.50194
• Monoisotopic Mass: 308.28276378
• SMILES: N#CCC(=O)NCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)CC#N
• InChI: InChI=1S/C19H36N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20/h2-16,18H2,1H3,(H,21,22)
• InChIKey: HKZSRFNJSOUMAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-hexadecylacetamide
• IUPAC Traditional name: 2-cyano-N-hexadecylacetamide
• Synonyms: 2-Cyano-N-hexadecyl-acetamide

Database IDs

• CAS Number: 85987-88-8
• MDL Number: MFCD02720708
• PubChem SID: 164285014
• PubChem CID: 3799794

CALCULATED PROPERTIES

• Acid pKa: 8.496397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8018513
• LogD (pH = 7.4): 5.7689166
• Log P: 5.802288
• Molar Refractivity: 93.7716 cm^3
• Polarizability: 36.782627 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.514

Product Information

• Purity: 95%