1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate

• ChemBase ID: 155459
• Molecular Formular: C57H100O6
• Molecular Mass: 881.4003
• Monoisotopic Mass: 880.75199092
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C57H100O6/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/h16,18-19,21,25-30,54H,4-15,17,20,22-24,31-53H2,1-3H3
• InChIKey: VVEBTVMJPTZDHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
• IUPAC Traditional name: 1-(octadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
• Synonyms: OLL; 1,2-Di(cis-9,12-octadecadienoyl)-3-(cis-9-octadecenoyl)-rac-glycerol; 1,2-Dilinoleoyl-3-oleoyl-rac-glycerol; 1,2-二(顺式-9,12-十八二烯酰基)-3-(顺式-9-油酰基)-rac-甘油; 1,2-二亚油酰基-3-油酰基-rac-甘油

Database IDs

• CAS Number: 2190-21-8
• MDL Number: MFCD00083310
• PubChem SID: 162249597; 24894268
• PubChem CID: 6015477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.781952
• LogD (pH = 7.4): 19.781952
• Log P: 19.781952
• Molar Refractivity: 274.4793 cm^3
• Polarizability: 106.86922 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 51
• 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: ≥98%
• Empirical Formula (Hill Notation): C57H100O6