1-hydroxy-3-(octadec-9-enoyloxy)(2H5)propan-2-yl octadec-9-enoate

• ChemBase ID: 136453
• Molecular Formular: C39H72O5
• Molecular Mass: 620.98598
• Monoisotopic Mass: 620.5379754
• SMILES: C(C(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)CO
• InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3
• InChIKey: AFSHUZFNMVJNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3-(octadec-9-enoyloxy)(^2H₅)propan-2-yl octadec-9-enoate
• IUPAC Traditional name: 1-hydroxy-3-(octadec-9-enoyloxy)(^2H₅)propan-2-yl octadec-9-enoate
• Synonyms: ±-1,2-Diolein (glycerol-d5); 1,2-Dioleoyl-rac-glycerol-1,1,2,3,3-d5; rac-Glycerol-1,1,2,3,3,-d5-1,2 dioleate; rac-Glyceryl-1,1,2,3,3-d5-1,2-dioleate

Database IDs

• MDL Number: MFCD19687032
• PubChem SID: 162230723
• PubChem CID: 71309824

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.057525
• LogD (pH = 7.4): 13.057525
• Log P: 13.057525
• Molar Refractivity: 188.3361 cm^3
• Polarizability: 74.24763 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

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

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % D
• Shipped in: dry ice
• Mol. Weight: mol wt 625.92 by atom % calculation
• Empirical Formula (Hill Notation): C39D5H67O5

DETAILS

Sigma Aldrich - 723703

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.