(2H3)oxiran-2-yl(2H2)methyl (9Z)-octadec-9-enoate

• ChemBase ID: 169750
• Molecular Formular: C21H38O3
• Molecular Mass: 338.52462
• Monoisotopic Mass: 338.28209508
• SMILES: C(=O)(OCC1OC1)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC1OC1
• InChI: InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-
• InChIKey: VWYIWOYBERNXLX-KTKRTIGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)oxiran-2-yl(^2H₂)methyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: (^2H₃)oxiran-2-yl(^2H₂)methyl (9Z)-octadec-9-enoate
• Synonyms: (9Z)-9-Octadecenoic Acid 2-Oxiranylmethyl Ester-d5; Oleic Acid 2,3-Epoxypropyl Ester-d5; NSC 13542-d5; Oleic Acid Glycidyl Ester-d5; Glycidyl Oleate-d5

Database IDs

• PubChem SID: 162263882
• PubChem CID: 71317141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.770959
• LogD (pH = 7.4): 6.770959
• Log P: 6.770959
• Molar Refractivity: 100.916 cm^3
• Polarizability: 39.898647 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - G615932

Labelled Glycidyl Oleate. Used for preparation of Lysophosphatidic acid analogs as agonists of the edg2 lysophosphatidic acid receptor.

REFERENCES

• Lee, M., et al.: J. Biol. Chem., 271, 11272 (1996)
• Macrae, A., et al.: Mol. Brain Res., 42, 245 (1996)
• Hopper, D., et al.: J. Med. Chem., 42, 963 (1996)