2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 306112
• Molecular Formular: C18H18O5
• Molecular Mass: 314.33252
• Monoisotopic Mass: 314.11542368
• SMILES: c1(c(ccc(c1)/C=C/C(=O)OCCc1ccc(cc1)O)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)OCCc2ccc(cc2)O)ccc1O
• InChI: InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
• InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: 2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: p-Hydroxyphenethyl trans-ferulate

Database IDs

• CAS Number: 84873-15-4

CALCULATED PROPERTIES

• Acid pKa: 9.347661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7635849
• LogD (pH = 7.4): 3.7587924
• Log P: 3.7636461
• Molar Refractivity: 87.6216 cm^3
• Polarizability: 33.454063 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil