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

• ChemBase ID: 153419
• Molecular Formular: C42H74O5
• Molecular Mass: 659.03396
• Monoisotopic Mass: 658.55362547
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COCc1ccccc1
• InChI: InChI=1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-41(43)46-38-40(37-45-36-39-32-28-27-29-33-39)47-42(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,3-26,30-31,34-38H2,1-2H3
• InChIKey: KFTQBNLTYMNTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• IUPAC Traditional name: 1-(benzyloxy)-3-(hexadecanoyloxy)propan-2-yl hexadecanoate
• Synonyms: 1,2-Dipalmitoyl-3-O-benzyl-rac-glycerol

Database IDs

• CAS Number: 69176-47-2
• MDL Number: MFCD00056213
• PubChem SID: 162247558; 24893711
• PubChem CID: 4231389

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 14.370693
• LogD (pH = 7.4): 14.370693
• Log P: 14.370693
• Molar Refractivity: 197.0627 cm^3
• Polarizability: 78.87689 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 37
• 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

• Empirical Formula (Hill Notation): C42H74O5