1-(hexadecanoyloxy)-3-iodopropan-2-yl hexadecanoate

• ChemBase ID: 131973
• Molecular Formular: C35H67IO4
• Molecular Mass: 678.80855
• Monoisotopic Mass: 678.40840862
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CI)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)CI
• InChI: InChI=1S/C35H67IO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3
• InChIKey: JJKDQFHYOKPMCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-iodopropan-2-yl hexadecanoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-iodopropan-2-yl hexadecanoate
• Synonyms: 1,2-Dipalmitoyl-3-iodo-3-deoxy-rac-glycerol

Database IDs

• CAS Number: 40290-36-6
• MDL Number: MFCD00056212
• PubChem SID: 24894109; 162226250
• PubChem CID: 4604456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.817552
• LogD (pH = 7.4): 13.817552
• Log P: 13.817552
• Molar Refractivity: 179.1361 cm^3
• Polarizability: 71.482155 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 34
• 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