3-(benzyloxy)-2-hydroxypropyl hexadecanoate

• ChemBase ID: 176180
• Molecular Formular: C26H44O4
• Molecular Mass: 420.62516
• Monoisotopic Mass: 420.32395989
• SMILES: O(CC(COCc1ccccc1)O)C(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)O
• InChI: InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)30-23-25(27)22-29-21-24-18-15-14-16-19-24/h14-16,18-19,25,27H,2-13,17,20-23H2,1H3
• InChIKey: KTMANQJLYZAYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-2-hydroxypropyl hexadecanoate
• IUPAC Traditional name: 3-(benzyloxy)-2-hydroxypropyl hexadecanoate
• Synonyms: DL-Palmitic Acid 3-(Benzyloxy)-2-hydroxypropyl Ester; Hexadecanoic Acid 2-Hydroxy-3-(phenylmethoxy)propyl Ester; 1-Palmitoyl-3-O-benzyl-rac-glycerol

Database IDs

• CAS Number: 1487-51-0
• PubChem SID: 164232090
• PubChem CID: 14012133

CALCULATED PROPERTIES

• Acid pKa: 13.655127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.4496393
• LogD (pH = 7.4): 7.4496393
• Log P: 7.4496393
• Molar Refractivity: 123.4713 cm^3
• Polarizability: 49.23909 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Waxy Solid