2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate

• ChemBase ID: 132027
• Molecular Formular: C57H108O6
• Molecular Mass: 889.46382
• Monoisotopic Mass: 888.81459118
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H108O6/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/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+
• InChIKey: YFFIQXNTTVSKJC-AZPGRJICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate
• IUPAC Traditional name: 2,3-bis(octadecanoyloxy)propyl (9E)-octadec-9-enoate
• Synonyms: 1,2-Dioctadecanoyl-3-(cis-9-octadecenoyl)-rac-glycerol; 1,2-Distearoyl-3-oleoyl-rac-glycerol

Database IDs

• CAS Number: 51195-71-2
• MDL Number: MFCD00057947
• PubChem SID: 24893685; 162226304
• PubChem CID: 5798023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 21.229637
• LogD (pH = 7.4): 21.229637
• Log P: 21.229637
• Molar Refractivity: 270.0129 cm^3
• Polarizability: 107.81587 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 55
• 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%