2,3-bis(octadec-9-enoyloxy)propyl octadeca-9,12-dienoate

• ChemBase ID: 155549
• Molecular Formular: C57H102O6
• Molecular Mass: 883.41618
• Monoisotopic Mass: 882.76764098
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C57H102O6/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/h16,19,25-30,54H,4-15,17-18,20-24,31-53H2,1-3H3
• InChIKey: JTMWOTXEVWLTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(octadec-9-enoyloxy)propyl octadeca-9,12-dienoate
• IUPAC Traditional name: 2,3-bis(octadec-9-enoyloxy)propyl octadeca-9,12-dienoate
• Synonyms: 1,2-Di(cis-9-octadecenoyl)-3-(cis-9,12-octadecadienoyl)-rac-glycerol; 1,2-Dioleoyl-3-linoleoyl-rac-glycerol

Database IDs

• CAS Number: 2190-20-7
• MDL Number: MFCD00214281
• PubChem SID: 162249687; 24894336
• PubChem CID: 5804232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 20.143873
• LogD (pH = 7.4): 20.143873
• Log P: 20.143873
• Molar Refractivity: 273.3627 cm^3
• Polarizability: 107.105606 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 52
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: -20°C

Product Information

• Purity: 97% (TLC)
• Empirical Formula (Hill Notation): C57H102O6

DETAILS

Sigma Aldrich - D9925

Physical form
Viscous liquid at room temperature.