1,3-bis(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate

• ChemBase ID: 131731
• Molecular Formular: C57H108O6
• Molecular Mass: 889.46382
• Monoisotopic Mass: 888.81459118
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)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/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27+
• InChIKey: RBLADLVPSYELCA-KDJFERLWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate
• IUPAC Traditional name: 1,3-bis(octadecanoyloxy)propan-2-yl (9E)-octadec-9-enoate
• Synonyms: 1,3-Octadecanoyl-2-(cis-9-octadecanoyl)glycerol; 1,3-Distearoyl-2-oleoylglycerol

Database IDs

• CAS Number: 2846-04-0
• EC Number: 220-643-2
• MDL Number: MFCD00058478
• PubChem SID: 162226008
• PubChem CID: 6022096

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: nwg
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C