ethyl 3-(4-ethoxyphenyl)-3-oxopropanoate

• ChemBase ID: 268129
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: C(C(=O)c1ccc(cc1)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1)OCC
• InChI: InChI=1S/C13H16O4/c1-3-16-11-7-5-10(6-8-11)12(14)9-13(15)17-4-2/h5-8H,3-4,9H2,1-2H3
• InChIKey: TUIRQRHLTQSYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-ethoxyphenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-ethoxyphenyl)-3-oxopropanoate
• Synonyms: ethyl 3-(4-ethoxyphenyl)-3-oxopropanoate

Database IDs

• MDL Number: MFCD11193513
• PubChem SID: 164324039
• PubChem CID: 10585878

CALCULATED PROPERTIES

• Acid pKa: 10.706622
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1249578
• LogD (pH = 7.4): 2.1247463
• Log P: 2.1249604
• Molar Refractivity: 63.5344 cm^3
• Polarizability: 24.724949 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.631

Product Information

• Purity: 95%