2-(4-methoxyphenyl)-2-oxoethyl (2E,4E)-hexa-2,4-dienoate

• ChemBase ID: 119461
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: C(=O)(/C=C/C=C/C)OCC(=O)c1ccc(cc1)OC
• Canonical SMILES: C/C=C/C=C/C(=O)OCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C15H16O4/c1-3-4-5-6-15(17)19-11-14(16)12-7-9-13(18-2)10-8-12/h3-10H,11H2,1-2H3/b4-3+,6-5+
• InChIKey: RQSGCFSHKSIUTB-VNKDHWASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-oxoethyl (2E,4E)-hexa-2,4-dienoate
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-oxoethyl (2E,4E)-hexa-2,4-dienoate
• Synonyms: (2E,4E)-2-(4-methoxyphenyl)-2-oxoethyl hexa-2,4-dienoate

Database IDs

• PubChem SID: 162107819
• PubChem CID: 1759829

CALCULATED PROPERTIES

• Acid pKa: 13.897296
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9005764
• LogD (pH = 7.4): 2.9005764
• Log P: 2.9005764
• Molar Refractivity: 74.4175 cm^3
• Polarizability: 27.911064 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds