ethyl 5-(2-methoxyphenyl)-5-oxopentanoate

• ChemBase ID: 73434
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: O=C(CCCC(=O)c1ccccc1OC)OCC
• Canonical SMILES: CCOC(=O)CCCC(=O)c1ccccc1OC
• InChI: InChI=1S/C14H18O4/c1-3-18-14(16)10-6-8-12(15)11-7-4-5-9-13(11)17-2/h4-5,7,9H,3,6,8,10H2,1-2H3
• InChIKey: CNJCVYRFXWNVPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(2-methoxyphenyl)-5-oxopentanoate
• IUPAC Traditional name: ethyl 5-(2-methoxyphenyl)-5-oxopentanoate
• Synonyms: Ethyl 5-(2-methoxyphenyl)-5-oxopentanoate

Database IDs

• CAS Number: 124524-69-2
• MDL Number: MFCD01311632
• PubChem SID: 162038354
• PubChem CID: 2771661

CALCULATED PROPERTIES

• Acid pKa: 15.494167
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1453555
• LogD (pH = 7.4): 2.1453555
• Log P: 2.1453555
• Molar Refractivity: 67.936 cm^3
• Polarizability: 26.564602 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable