ethyl 2-(4-methoxyphenyl)-2-oxoacetate

• ChemBase ID: 250201
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(C(=O)OCC)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C11H12O4/c1-3-15-11(13)10(12)8-4-6-9(14-2)7-5-8/h4-7H,3H2,1-2H3
• InChIKey: FSFFJEWAYWRLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methoxyphenyl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(4-methoxyphenyl)-2-oxoacetate
• Synonyms: ethyl (4-methoxyphenyl)(oxo)acetate

Database IDs

• CAS Number: 40140-16-7
• MDL Number: MFCD00963513
• PubChem SID: 164306111
• PubChem CID: 2758864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0688515
• LogD (pH = 7.4): 2.0688515
• Log P: 2.0688515
• Molar Refractivity: 54.2366 cm^3
• Polarizability: 21.050774 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.21

Product Information

• Purity: 95%