1,4-diethyl 2-{[(1-ethoxy-1-oxopropan-2-yl)oxy]methylidene}butanedioate

• ChemBase ID: 83509
• Molecular Formular: C14H22O7
• Molecular Mass: 302.32028
• Monoisotopic Mass: 302.13655304
• SMILES: O(/C=C(/C(=O)OCC)\CC(=O)OCC)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C/C(=C\OC(C(=O)OCC)C)/C(=O)OCC
• InChI: InChI=1S/C14H22O7/c1-5-18-12(15)8-11(14(17)20-7-3)9-21-10(4)13(16)19-6-2/h9-10H,5-8H2,1-4H3
• InChIKey: VVPIGYHYRZAICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethyl 2-{[(1-ethoxy-1-oxopropan-2-yl)oxy]methylidene}butanedioate
• IUPAC Traditional name: 1,4-diethyl 2-{[(1-ethoxy-1-oxopropan-2-yl)oxy]methylidene}butanedioate
• Synonyms: diethyl 2-[(2-ethoxy-1-methyl-2-oxoethoxy)methylidene]succinate

Database IDs

• MDL Number: MFCD02682077
• PubChem SID: 162070627
• PubChem CID: 44118963

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3634266
• LogD (pH = 7.4): 1.3634266
• Log P: 1.3634266
• Molar Refractivity: 73.7754 cm^3
• Polarizability: 29.392296 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true