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

• ChemBase ID: 304171
• Molecular Formular: C38H66O4
• Molecular Mass: 586.92824
• Monoisotopic Mass: 586.49611059
• SMILES: c1(c(ccc(c1)/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCC)O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+
• InChIKey: PIGLOISSVVAGBD-NHQGMKOOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101959-37-9

CALCULATED PROPERTIES

• Acid pKa: 9.867806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 14.0476055
• LogD (pH = 7.4): 14.046157
• Log P: 14.047624
• Molar Refractivity: 180.5707 cm^3
• Polarizability: 71.18683 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder