octadecyl 3,4,5-trihydroxybenzoate

• ChemBase ID: 110658
• Molecular Formular: C25H42O5
• Molecular Mass: 422.59798
• Monoisotopic Mass: 422.30322444
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C25H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-25(29)21-19-22(26)24(28)23(27)20-21/h19-20,26-28H,2-18H2,1H3
• InChIKey: BRNPAEUKZMBRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: octadecyl 3,4,5-trihydroxybenzoate
• Synonyms: STEARYL GALLATE

Database IDs

• PubChem SID: 162106399
• PubChem CID: 473591

CALCULATED PROPERTIES

• Acid pKa: 8.109859
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 8.612831
• LogD (pH = 7.4): 8.537182
• Log P: 8.613887
• Molar Refractivity: 122.3136 cm^3
• Polarizability: 47.86841 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215852

MP Biomedicals Rare Chemical collection