(9Z)-N-(2-hydroxyethyl)octadec-9-enamide

• ChemBase ID: 53049
• Molecular Formular: C20H39NO2
• Molecular Mass: 325.52916
• Monoisotopic Mass: 325.29807949
• SMILES: C(=C\CCCCCCCC)\CCCCCCCC(=O)NCCO
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
• InChI: InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
• InChIKey: BOWVQLFMWHZBEF-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-N-(2-hydroxyethyl)octadec-9-enamide
• IUPAC Traditional name: oleoylethanolamide
• Synonyms: N-(2-Hydroxyethyl)oleamide

Database IDs

• CAS Number: 111-58-0
• MDL Number: MFCD00045972
• PubChem SID: 162057812
• PubChem CID: 5283454

CALCULATED PROPERTIES

• Acid pKa: 15.469626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.5104294
• LogD (pH = 7.4): 5.51043
• Log P: 5.51043
• Molar Refractivity: 100.4134 cm^3
• Polarizability: 39.165314 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%