ethyl 7-(4-methoxyphenyl)-4,7-dioxoheptanoate

• ChemBase ID: 180332
• Molecular Formular: C16H20O5
• Molecular Mass: 292.327
• Monoisotopic Mass: 292.13107374
• SMILES: C(=O)(CCC(=O)CCC(=O)c1ccc(cc1)OC)OCC
• Canonical SMILES: CCOC(=O)CCC(=O)CCC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H20O5/c1-3-21-16(19)11-7-13(17)6-10-15(18)12-4-8-14(20-2)9-5-12/h4-5,8-9H,3,6-7,10-11H2,1-2H3
• InChIKey: YJDWJNGBUQHLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-(4-methoxyphenyl)-4,7-dioxoheptanoate
• IUPAC Traditional name: ethyl 7-(4-methoxyphenyl)-4,7-dioxoheptanoate
• Synonyms: Ethyl 7-(4-methoxyphenyl)-4,7-dioxo-heptanoate

Database IDs

• CAS Number: 1188265-06-6
• PubChem SID: 164236242
• PubChem CID: 58297647

CALCULATED PROPERTIES

• Acid pKa: 14.235213
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8552752
• LogD (pH = 7.4): 1.855275
• Log P: 1.8552752
• Molar Refractivity: 77.7794 cm^3
• Polarizability: 30.335531 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true