N-(2-hydroxyethyl)octadecanamide

• ChemBase ID: 112076
• Molecular Formular: C20H41NO2
• Molecular Mass: 327.54504
• Monoisotopic Mass: 327.31372956
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCO
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCO
• InChI: InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23)
• InChIKey: OTGQIQQTPXJQRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)octadecanamide
• IUPAC Traditional name: stearoyl-ethanolamine
• Synonyms: STEARIC ACID MONOETHANOLAMIDE; Stearoyl ethanolamide

Database IDs

• CAS Number: 111-57-9
• EC Number: 203-883-2
• MDL Number: MFCD00045971
• PubChem SID: 162098209; 24899792
• PubChem CID: 27902

CALCULATED PROPERTIES

• Acid pKa: 15.463162
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8723507
• LogD (pH = 7.4): 5.8723516
• Log P: 5.8723516
• Molar Refractivity: 99.2968 cm^3
• Polarizability: 39.403164 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: rat ... Cnr1(25248)

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C20H41NO2

DETAILS

MP Biomedicals - 05222437

MP Biomedicals Rare Chemical collection

Sigma Aldrich - S8439

Biochem/physiol Actions
Most abundant fatty acid ethanolamide produced by PLD hydrolysis of cell membrane phospholipids.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. S8439.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.