hexadecyl 3,4,5-trihydroxybenzoate

• ChemBase ID: 109694
• Molecular Formular: C23H38O5
• Molecular Mass: 394.54482
• Monoisotopic Mass: 394.27192432
• SMILES: CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
• InChIKey: TYCUSKFOGZNIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: hexadecyl 3,4,5-trihydroxybenzoate
• Synonyms: CETYL GALLATE

Database IDs

• CAS Number: 5026-65-3
• PubChem SID: 162095181
• PubChem CID: 78729

CALCULATED PROPERTIES

• Acid pKa: 8.109859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 7.7236934
• LogD (pH = 7.4): 7.648044
• Log P: 7.72475
• Molar Refractivity: 113.1116 cm^3
• Polarizability: 44.186176 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212240

MP Biomedicals Rare Chemical collection