1-(hexadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl hexadecanoate

• ChemBase ID: 131349
• Molecular Formular: C49H94O6
• Molecular Mass: 779.26706
• Monoisotopic Mass: 778.70504073
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C49H94O6/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(51)54-45-46(44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3)55-49(52)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h46H,4-45H2,1-3H3
• InChIKey: JWVXCFSNEOMSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-(tetradecanoyloxy)propan-2-yl hexadecanoate
• Synonyms: 1,2-Dihexadecanoyl-3-tetradecanoyl-rac-glycerol; 1,2-Dipalmitoyl-3-myristoyl-rac-glycerol

Database IDs

• CAS Number: 115223-98-8
• MDL Number: MFCD00057945
• PubChem SID: 162225627; 24893765
• PubChem CID: 4099879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 18.035011
• LogD (pH = 7.4): 18.035011
• Log P: 18.035011
• Molar Refractivity: 232.0883 cm^3
• Polarizability: 93.29458 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 48
• 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%