ethyl 2-[(2-ethoxy-2-oxoethoxy)carbonyl]benzoate

• ChemBase ID: 107748
• Molecular Formular: C14H16O6
• Molecular Mass: 280.27324
• Monoisotopic Mass: 280.09468823
• SMILES: CCOC(=O)COC(=O)c1ccccc1C(=O)OCC
• Canonical SMILES: CCOC(=O)COC(=O)c1ccccc1C(=O)OCC
• InChI: InChI=1S/C14H16O6/c1-3-18-12(15)9-20-14(17)11-8-6-5-7-10(11)13(16)19-4-2/h5-8H,3-4,9H2,1-2H3
• InChIKey: PZBLUWVMZMXIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(2-ethoxy-2-oxoethoxy)carbonyl]benzoate
• IUPAC Traditional name: ethyl 2-[(2-ethoxy-2-oxoethoxy)carbonyl]benzoate
• Synonyms: ETHYL PHTHALYLETHYLGLYCOLATE

Database IDs

• CAS Number: 84-72-0
• PubChem SID: 162095456
• PubChem CID: 6785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.317693
• LogD (pH = 7.4): 2.317693
• Log P: 2.317693
• Molar Refractivity: 70.4595 cm^3
• Polarizability: 27.38633 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true