2-(4-hydroxyphenyl)ethyl octacosanoate

• ChemBase ID: 303985
• Molecular Formular: C36H64O3
• Molecular Mass: 544.89156
• Monoisotopic Mass: 544.48554591
• SMILES: c1c(ccc(c1)CCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(cc1)O
• InChI: InChI=1S/C36H64O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36(38)39-33-32-34-28-30-35(37)31-29-34/h28-31,37H,2-27,32-33H2,1H3
• InChIKey: NWKOPJFXYGLJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)ethyl octacosanoate
• IUPAC Traditional name: 2-(4-hydroxyphenyl)ethyl octacosanoate
• Synonyms: Bongardol

Database IDs

• CAS Number: 123690-76-6

CALCULATED PROPERTIES

• Acid pKa: 9.503741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 13.446827
• LogD (pH = 7.4): 13.443483
• Log P: 13.44687
• Molar Refractivity: 168.4132 cm^3
• Polarizability: 67.009705 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder