1-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate

• ChemBase ID: 155238
• Molecular Formular: C55H98O6
• Molecular Mass: 855.36302
• Monoisotopic Mass: 854.73634086
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-28,52H,4-15,18,21-24,29-51H2,1-3H3
• InChIKey: LXAWUIOWWNQCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
• Synonyms: 1,2-Di(cis-9,12-octadecadienoyl)-3-hexadecanoyl-rac-glycerol; PLL; 1,2-Dilinoleoyl-3-palmitoyl-rac-glycerol

Database IDs

• CAS Number: 2190-15-0
• MDL Number: MFCD00214267
• PubChem SID: 24893225; 162249376
• PubChem CID: 5883927

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.254736
• LogD (pH = 7.4): 19.254736
• Log P: 19.254736
• Molar Refractivity: 264.1607 cm^3
• Polarizability: 103.41473 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 50
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (TLC)
• Empirical Formula (Hill Notation): C55H98O6

DETAILS

Sigma Aldrich - D0301

Physical form
Liquid at room temperature