3-(4-hydroxy-3-methoxyphenyl)propyl tetracosanoate

• ChemBase ID: 304138
• Molecular Formular: C34H60O4
• Molecular Mass: 532.8378
• Monoisotopic Mass: 532.4491604
• SMILES: C(CCCCCCCCCCC(=O)OCCCc1ccc(c(c1)OC)O)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCc1ccc(c(c1)OC)O
• InChI: InChI=1S/C34H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-34(36)38-29-24-25-31-27-28-32(35)33(30-31)37-2/h27-28,30,35H,3-26,29H2,1-2H3
• InChIKey: IRWIQQFHUCCRRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-3-methoxyphenyl)propyl tetracosanoate
• IUPAC Traditional name: 3-(4-hydroxy-3-methoxyphenyl)propyl tetracosanoate
• Synonyms: 3-(4-Hydroxy-3-methoxyphenyl)propyl tetracosanoate

Database IDs

• CAS Number: 98770-70-8

CALCULATED PROPERTIES

• Acid pKa: 9.946181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 11.955477
• LogD (pH = 7.4): 11.9542675
• Log P: 11.955493
• Molar Refractivity: 161.0734 cm^3
• Polarizability: 63.967785 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder