ethyl 3-[4-(3-ethoxy-3-oxopropanoyl)phenyl]-3-oxopropanoate

• ChemBase ID: 111382
• Molecular Formular: C16H18O6
• Molecular Mass: 306.31052
• Monoisotopic Mass: 306.1103383
• SMILES: CCOC(=O)CC(=O)c1ccc(cc1)C(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1)C(=O)CC(=O)OCC
• InChI: InChI=1S/C16H18O6/c1-3-21-15(19)9-13(17)11-5-7-12(8-6-11)14(18)10-16(20)22-4-2/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: OQMWAQGCEOMWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[4-(3-ethoxy-3-oxopropanoyl)phenyl]-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-[4-(3-ethoxy-3-oxopropanoyl)phenyl]-3-oxopropanoate
• Synonyms: TEREPHTHALOYLBIS(ETHYL ACETATE)

Database IDs

• CAS Number: 448960-16-5
• PubChem SID: 162096851
• PubChem CID: 66741

CALCULATED PROPERTIES

• Acid pKa: 10.1719885
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3338672
• LogD (pH = 7.4): -1.940979
• Log P: 1.8784018
• Molar Refractivity: 78.5872 cm^3
• Polarizability: 30.445696 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05218951

MP Biomedicals Rare Chemical collection