bis(octadeca-9,12-dienoyloxy)(2H5)propan-2-yl octadeca-9,12-dienoate

• ChemBase ID: 136340
• Molecular Formular: C57H98O6
• Molecular Mass: 879.38442
• Monoisotopic Mass: 878.73634086
• SMILES: C(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3
• InChIKey: HBOQXIRUPVQLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(octadeca-9,12-dienoyloxy)(^2H₅)propan-2-yl octadeca-9,12-dienoate
• IUPAC Traditional name: bis(octadeca-9,12-dienoyloxy)(^2H₅)propan-2-yl octadeca-9,12-dienoate
• Synonyms: Glyceryl-d5 trilinoleate; 甘油-d5 三亚油酸酯

Database IDs

• MDL Number: MFCD17015265
• PubChem SID: 162230610
• PubChem CID: 71309745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.42003
• LogD (pH = 7.4): 19.42003
• Log P: 19.42003
• Molar Refractivity: 275.5959 cm^3
• Polarizability: 106.63301 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 50
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.930 g/mL at 20 °C
• Mass Shift: M+5

Safety Information

• German water hazard class: nwg
• Storage Temperature: -20°C

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Shipped in: dry ice
• Mol. Weight: mol wt 884.32 by atom % calculation
• Empirical Formula (Hill Notation): C57D5H93O6

DETAILS

Sigma Aldrich - 729507

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.