ethyl (2H31)hexadecanoate

• ChemBase ID: 168633
• Molecular Formular: C18H36O2
• Molecular Mass: 284.47724
• Monoisotopic Mass: 284.27153039
• SMILES: C(=O)(CCCCCCCCCCCCCCC)OCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC
• InChI: InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
• InChIKey: XIRNKXNNONJFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (^2H₃₁)hexadecanoate
• IUPAC Traditional name: ethyl (^2H₃₁)hexadecanoate
• Synonyms: Hexadecanoic Acid Ethyl Ester-d31; Palmitic Acid Ethyl Ester-d31; Ethyl Hexadecanoate-d31; NSC 8918-d31; Ethyl Palmitate-d31

Database IDs

• PubChem SID: 162262765
• PubChem CID: 57369475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.759285
• LogD (pH = 7.4): 6.759285
• Log P: 6.759285
• Molar Refractivity: 86.6013 cm^3
• Polarizability: 34.66299 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - E925483

A labelled fatty acid found in Amaranth oil; it shows inhibitory activity.

REFERENCES

• Fidler, N., et al.: J. Lipid Res., 41, 1376 (2000)
• Yang, T., et al.: Food Chem., 80, 473 (2000)
• Gamel, T., et al.: J. Food Lipids, 14, 323 (2000)