1-(hexadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate

• ChemBase ID: 131926
• Molecular Formular: C51H96O6
• Molecular Mass: 805.30434
• Monoisotopic Mass: 804.72069079
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-24-25-27-30-33-36-39-42-45-51(54)57-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h24-25,48H,4-23,26-47H2,1-3H3/b25-24+
• InChIKey: KJCHFSAGWHHCGP-OCOZRVBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl (9E)-octadec-9-enoate
• Synonyms: 1-Tetradecanoyl-2-(cis-9-octadecenoyl)-3-hexadecanoyl-rac-glycerol; 1-Myristoyl-2-oleoyl-3-palmitoyl-rac-glycerol

Database IDs

• CAS Number: 134907-95-2
• PubChem SID: 162226203
• PubChem CID: 71308494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 18.562225
• LogD (pH = 7.4): 18.562225
• Log P: 18.562225
• Molar Refractivity: 242.4069 cm^3
• Polarizability: 96.7459 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 49
• 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