N-[(2S,3R,4E)-1,3-dihydroxytetradec-4-en-2-yl]butanamide

• ChemBase ID: 163514
• Molecular Formular: C18H35NO3
• Molecular Mass: 313.4754
• Monoisotopic Mass: 313.26169399
• SMILES: C(CCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCC)O)C
• Canonical SMILES: CCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCC)CO)O
• InChI: InChI=1S/C18H35NO3/c1-3-5-6-7-8-9-10-11-12-14-17(21)16(15-20)19-18(22)13-4-2/h12,14,16-17,20-21H,3-11,13,15H2,1-2H3,(H,19,22)/b14-12+/t16-,17+/m0/s1
• InChIKey: NLVYBXHFUWRFLO-WJUDILCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4E)-1,3-dihydroxytetradec-4-en-2-yl]butanamide
• IUPAC Traditional name: N-[(2S,3R,4E)-1,3-dihydroxytetradec-4-en-2-yl]butanamide
• Synonyms: (2S,3R,4E)-2-Butyrylamino-4-tetradecene-1,3-diol

Database IDs

• PubChem SID: 162257649
• PubChem CID: 71314465

CALCULATED PROPERTIES

• Acid pKa: 13.590225
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7522557
• LogD (pH = 7.4): 3.7522562
• Log P: 3.7522564
• Molar Refractivity: 92.1597 cm^3
• Polarizability: 36.08608 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 49-52°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B802600

An intermediate for immunological adjuvant compounds.