ethyl 3-(3-ethoxy-3-oxopropyl)benzoate

• ChemBase ID: 83467
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: O=C(c1cc(ccc1)CCC(=O)OCC)OCC
• Canonical SMILES: CCOC(=O)CCc1cccc(c1)C(=O)OCC
• InChI: InChI=1S/C14H18O4/c1-3-17-13(15)9-8-11-6-5-7-12(10-11)14(16)18-4-2/h5-7,10H,3-4,8-9H2,1-2H3
• InChIKey: HDGSRVUQMHJTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-ethoxy-3-oxopropyl)benzoate
• IUPAC Traditional name: ethyl 3-(3-ethoxy-3-oxopropyl)benzoate
• Synonyms: ethyl 3-(3-ethoxy-3-oxopropyl)benzoate

Database IDs

• MDL Number: MFCD00101722
• PubChem SID: 162070585
• PubChem CID: 2780347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9185498
• LogD (pH = 7.4): 2.9185498
• Log P: 2.9185498
• Molar Refractivity: 68.2582 cm^3
• Polarizability: 26.56843 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true