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

• ChemBase ID: 256798
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: C(=C\C(=O)OC)/C(=O)c1ccc(cc1)OC
• Canonical SMILES: COC(=O)/C=C/C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C12H12O4/c1-15-10-5-3-9(4-6-10)11(13)7-8-12(14)16-2/h3-8H,1-2H3/b8-7+
• InChIKey: PZFZTRCQJQJNNP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
• IUPAC Traditional name: methyl (2E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
• Synonyms: methyl (2E)-4-(4-methoxyphenyl)-4-oxobut-2-enoate

Database IDs

• MDL Number: MFCD11099480
• PubChem SID: 164312708
• PubChem CID: 11252976

CALCULATED PROPERTIES

• Acid pKa: 13.520367
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9348809
• LogD (pH = 7.4): 1.9348809
• Log P: 1.9348809
• Molar Refractivity: 59.6564 cm^3
• Polarizability: 22.644474 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%