1-(4-methoxyphenyl)-1-oxopropan-2-yl (2E,4E)-hexa-2,4-dienoate

• ChemBase ID: 121860
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: C(=O)(C(OC(=O)/C=C/C=C/C)C)c1ccc(cc1)OC
• Canonical SMILES: C/C=C/C=C/C(=O)OC(C(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C16H18O4/c1-4-5-6-7-15(17)20-12(2)16(18)13-8-10-14(19-3)11-9-13/h4-12H,1-3H3/b5-4+,7-6+
• InChIKey: AXTRYGNXMRARRC-YTXTXJHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1-oxopropan-2-yl (2E,4E)-hexa-2,4-dienoate
• IUPAC Traditional name: 1-(4-methoxyphenyl)-1-oxopropan-2-yl (2E,4E)-hexa-2,4-dienoate
• Synonyms: (2E,4E)-1-(4-methoxyphenyl)-1-oxopropan-2-yl hexa-2,4-dienoate

Database IDs

• PubChem SID: 162216213
• PubChem CID: 16394744

CALCULATED PROPERTIES

• Acid pKa: 14.111459
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4693408
• LogD (pH = 7.4): 3.4693406
• Log P: 3.4693408
• Molar Refractivity: 78.9114 cm^3
• Polarizability: 29.750769 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true