methyl (2Z,5E)-2-hydroxy-4-oxo-6-phenylhexa-2,5-dienoate

• ChemBase ID: 191640
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: C(=C(\C(=O)OC)/O)/C(=O)/C=C/c1ccccc1
• Canonical SMILES: COC(=O)/C(=C/C(=O)/C=C/c1ccccc1)/O
• InChI: InChI=1S/C13H12O4/c1-17-13(16)12(15)9-11(14)8-7-10-5-3-2-4-6-10/h2-9,15H,1H3/b8-7+,12-9-
• InChIKey: XBSRJGGJQWIXMP-GHYOLMRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z,5E)-2-hydroxy-4-oxo-6-phenylhexa-2,5-dienoate
• IUPAC Traditional name: methyl (2Z,5E)-2-hydroxy-4-oxo-6-phenylhexa-2,5-dienoate

Database IDs

• PubChem SID: 164247550
• PubChem CID: 5719492

CALCULATED PROPERTIES

• Acid pKa: 10.842345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5087109
• LogD (pH = 7.4): 2.5085561
• Log P: 2.5087128
• Molar Refractivity: 65.3108 cm^3
• Polarizability: 24.27224 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds