2-(3-methoxyphenyl)-2-oxoethyl (2E,4E)-hexa-2,4-dienoate

• ChemBase ID: 119462
• Molecular Formular: C15H16O4
• Molecular Mass: 260.28514
• Monoisotopic Mass: 260.10485899
• SMILES: C(=O)(/C=C/C=C/C)OCC(=O)c1cc(OC)ccc1
• Canonical SMILES: C/C=C/C=C/C(=O)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C15H16O4/c1-3-4-5-9-15(17)19-11-14(16)12-7-6-8-13(10-12)18-2/h3-10H,11H2,1-2H3/b4-3+,9-5+
• InChIKey: XIUJSNTXEPQAQW-PRKJJMSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-2-oxoethyl (2E,4E)-hexa-2,4-dienoate
• IUPAC Traditional name: 2-(3-methoxyphenyl)-2-oxoethyl (2E,4E)-hexa-2,4-dienoate
• Synonyms: (2E,4E)-2-(3-methoxyphenyl)-2-oxoethyl hexa-2,4-dienoate

Database IDs

• PubChem SID: 162107606
• PubChem CID: 1762033

CALCULATED PROPERTIES

• Acid pKa: 13.571947
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9005764
• LogD (pH = 7.4): 2.900576
• Log P: 2.9005764
• Molar Refractivity: 74.4175 cm^3
• Polarizability: 27.911638 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