N-(3-hydroxy-2-methoxypropyl)hexadecanamide

• ChemBase ID: 170745
• Molecular Formular: C20H41NO3
• Molecular Mass: 343.54444
• Monoisotopic Mass: 343.30864418
• SMILES: OCC(CNC(=O)CCCCCCCCCCCCCCC)OC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)NCC(CO)OC
• InChI: InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-17-19(18-22)24-2/h19,22H,3-18H2,1-2H3,(H,21,23)
• InChIKey: BYJBRCRLFRIREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxy-2-methoxypropyl)hexadecanamide
• IUPAC Traditional name: N-(3-hydroxy-2-methoxypropyl)hexadecanamide
• Synonyms: N-(3-Hydroxy-2-methoxypropyl)-hexadecanamide; (±)-N-(3-Hydroxy-2-methoxypropyl)-hexadecanamide

Database IDs

• CAS Number: 112988-96-2
• PubChem SID: 164226655
• PubChem CID: 14017640

CALCULATED PROPERTIES

• Acid pKa: 14.617066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9960046
• LogD (pH = 7.4): 4.9960055
• Log P: 4.996006
• Molar Refractivity: 100.8085 cm^3
• Polarizability: 40.084385 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H946210

Used in the preparation of bioactive phospholipid analogs.