1,3-bis(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

• ChemBase ID: 133069
• Molecular Formular: C53H100O6
• Molecular Mass: 833.3575
• Monoisotopic Mass: 832.75199092
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-
• InChIKey: FDCOHGHEADZEGF-QPLCGJKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 1,3-bis(hexadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate
• Synonyms: 1,3-Dihexadecanoyl-2-(cis-9-octadecenoyl)glycerol; 1,3-Dipalmitoyl-2-oleoylglycerol

Database IDs

• CAS Number: 2190-25-2
• MDL Number: MFCD00673528
• PubChem SID: 162227346; 24893645
• PubChem CID: 11308890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 19.451363
• LogD (pH = 7.4): 19.451363
• Log P: 19.451363
• Molar Refractivity: 251.6089 cm^3
• Polarizability: 100.435616 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: ~99%