1,3-bis[(13Z)-docos-13-enoyloxy]propan-2-yl (13Z)-docos-13-enoate

• ChemBase ID: 132204
• Molecular Formular: C69H128O6
• Molecular Mass: 1053.75102
• Monoisotopic Mass: 1052.97109182
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C69H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,66H,4-24,31-65H2,1-3H3/b28-25-,29-26-,30-27-
• InChIKey: XDSPGKDYYRNYJI-IUPFWZBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(13Z)-docos-13-enoyloxy]propan-2-yl (13Z)-docos-13-enoate
• IUPAC Traditional name: 1,3-bis[(13Z)-docos-13-enoyloxy]propan-2-yl (13Z)-docos-13-enoate
• Synonyms: Trierucin; Glyceryl tri(cis-13-docosenoate)

Database IDs

• CAS Number: 2752-99-0
• EC Number: 220-399-7
• MDL Number: MFCD00056321
• PubChem SID: 24900585; 162226481
• PubChem CID: 5463075

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 25.840618
• LogD (pH = 7.4): 25.840618
• Log P: 25.840618
• Molar Refractivity: 327.4581 cm^3
• Polarizability: 129.49013 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 65
• 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

DETAILS

Sigma Aldrich - T9154

包装
Sealed ampule.