1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate

• ChemBase ID: 176201
• Molecular Formular: C37H70O5
• Molecular Mass: 594.9487
• Monoisotopic Mass: 594.52232534
• SMILES: C(C(CO)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)CO
• InChI: InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38H,3-16,19-34H2,1-2H3/b18-17-
• InChIKey: YEJYLHKQOBOSCP-ZCXUNETKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate
• IUPAC Traditional name: 1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (9Z)-octadec-9-enoate
• Synonyms: POG; (Z)-9-Octadecenoic Acid 1-(Hydroxymethyl)-2-[(1-oxohexadecyl)oxy]ethyl Ester; 1-Palmitoyl-2-oleoyl-rac-glycerol

Database IDs

• CAS Number: 3123-73-7
• PubChem SID: 164232111
• PubChem CID: 6440177

CALCULATED PROPERTIES

• Acid pKa: 14.577784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 12.53031
• LogD (pH = 7.4): 12.53031
• Log P: 12.53031
• Molar Refractivity: 178.0175 cm^3
• Polarizability: 70.7969 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Hexane
• Apperance: Clear Colourless Liquid

Safety Information

• Storage Condition: -86?C Freezer
• Storage Warning: Store at -20°C