2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})butyl (9Z)-octadec-9-enoate

• ChemBase ID: 287901
• Molecular Formular: C60H110O6
• Molecular Mass: 927.5118
• Monoisotopic Mass: 926.83024124
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(CC)COC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)CC
• InChI: InChI=1S/C60H110O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-57(61)64-54-60(8-4,55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-66-59(63)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h27-32H,5-26,33-56H2,1-4H3/b30-27-,31-28-,32-29-
• InChIKey: BTGGRPUPMPLZNT-PGEUSFDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})butyl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})butyl (9Z)-octadec-9-enoate
• Synonyms: Trimethylolpropane trioleate

Database IDs

• CAS Number: 57675-44-2
• MDL Number: MFCD00072630
• PubChem SID: 180673432
• PubChem CID: 6436686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 21.331562
• LogD (pH = 7.4): 21.331562
• Log P: 21.331562
• Molar Refractivity: 286.284 cm^3
• Polarizability: 112.878586 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 55
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%