hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 304663
• Molecular Formular: C36H62O4
• Molecular Mass: 558.87508
• Monoisotopic Mass: 558.46481046
• SMILES: c1(c(ccc(c1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC)O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C36H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-40-36(38)30-28-33-27-29-34(37)35(32-33)39-2/h27-30,32,37H,3-26,31H2,1-2H3/b30-28+
• InChIKey: LMNZEDXMWAJKBB-SJCQXOIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: hexacosyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Hexacosyl (E)-ferulate

Database IDs

• CAS Number: 63034-29-7

CALCULATED PROPERTIES

• Acid pKa: 9.867806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 13.158468
• LogD (pH = 7.4): 13.15702
• Log P: 13.158486
• Molar Refractivity: 171.3687 cm^3
• Polarizability: 67.495674 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder