methyl (3E)-4-(4-methoxyphenyl)-2-oxobut-3-enoate

• ChemBase ID: 44783
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C(=O)(C(=O)/C=C/c1ccc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)C(=O)OC
• InChI: InChI=1S/C12H12O4/c1-15-10-6-3-9(4-7-10)5-8-11(13)12(14)16-2/h3-8H,1-2H3/b8-5+
• InChIKey: PYDDGUYDXOJSJA-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3E)-4-(4-methoxyphenyl)-2-oxobut-3-enoate; methyl 4-(4-methoxyphenyl)-2-oxobut-3-enoate
• IUPAC Traditional name: methyl (3E)-4-(4-methoxyphenyl)-2-oxobut-3-enoate; methyl 4-(4-methoxyphenyl)-2-oxobut-3-enoate
• Synonyms: Methyl 4-(4-methoxyphenyl)-2-oxo-3-butenoate; Methyl 4-(4-methoxyphenyl)-2-oxobut-3-enoate

Database IDs

• CAS Number: 105213-31-8
• MDL Number: MFCD09864843
• PubChem SID: 162049546
• PubChem CID: 5385797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.646862
• LogD (pH = 7.4): 2.646862
• Log P: 2.646862
• Molar Refractivity: 59.6382 cm^3
• Polarizability: 22.734516 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%