2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate

• ChemBase ID: 133484
• Molecular Formular: C55H102O6
• Molecular Mass: 859.39478
• Monoisotopic Mass: 858.76764098
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25+,28-26+
• InChIKey: PPTGNVIVNZLPPS-NBHCHVEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate
• IUPAC Traditional name: 2-(hexadecanoyloxy)-3-[(9E)-octadec-9-enoyloxy]propyl (9E)-octadec-9-enoate
• Synonyms: 1,3-Di(cis-9-octadecenoyl)-2-hexadecanoylglycerol; 1,3-Dioleoyl-2-palmitoylglycerol

Database IDs

• CAS Number: 1716-07-0
• MDL Number: MFCD00057803
• PubChem SID: 162227761; 24893508
• PubChem CID: 5845776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.978579
• LogD (pH = 7.4): 19.978579
• Log P: 19.978579
• Molar Refractivity: 261.9275 cm^3
• Polarizability: 103.888466 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 52
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%

DETAILS

Sigma Aldrich - D1657

包装
Sealed ampule