3-henicosyl-5-methoxyphenol

• ChemBase ID: 304995
• Molecular Formular: C28H50O2
• Molecular Mass: 418.6954
• Monoisotopic Mass: 418.38108084
• SMILES: C(CCCCCc1cc(cc(c1)O)OC)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(c1)OC
• InChI: InChI=1S/C28H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-27(29)25-28(24-26)30-2/h23-25,29H,3-22H2,1-2H3
• InChIKey: AOJHEUTVUIWPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-henicosyl-5-methoxyphenol
• IUPAC Traditional name: 3-henicosyl-5-methoxyphenol
• Synonyms: 5-Heneicosylresorcinol 3-O-methyl ether; 3-Methoxy-5-heneicosylphenol

Database IDs

• CAS Number: 126882-76-6

CALCULATED PROPERTIES

• Acid pKa: 9.586205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 10.916768
• LogD (pH = 7.4): 10.914001
• Log P: 10.916804
• Molar Refractivity: 131.5633 cm^3
• Polarizability: 52.11463 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder