ethyl 3-(2-ethoxy-2-oxoethyl)-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-oxooxolane-3-carboxylate

• ChemBase ID: 11871
• Molecular Formular: C20H17F17O6
• Molecular Mass: 676.3182344
• Monoisotopic Mass: 676.075368
• SMILES: C1C(C(=O)OC1CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CC(OC1=O)CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(=O)OCC
• InChI: InChI=1S/C20H17F17O6/c1-3-41-9(38)7-12(10(39)42-4-2)5-8(43-11(12)40)6-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h8H,3-7H2,1-2H3
• InChIKey: ZXPKQENNVJKVQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-ethoxy-2-oxoethyl)-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-oxooxolane-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-ethoxy-2-oxoethyl)-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-oxooxolane-3-carboxylate
• Synonyms: 3-(Carbethoxy)-3-(methylcarbethoxy)-5-(1H,1H-perfluorononyl)- -butyrolactone; 3-(Carbethoxy)-3-(methylcarbethoxy)-5-(1H,1H-perfluorononyl)-gamma-butyrolactone

Database IDs

• CAS Number: 674786-75-5
• MDL Number: MFCD01632721
• PubChem SID: 160975178
• PubChem CID: 2736457

CALCULATED PROPERTIES

• Acid pKa: 17.80294
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7596407
• LogD (pH = 7.4): 6.7596407
• Log P: 6.7596407
• Molar Refractivity: 98.6507 cm^3
• Polarizability: 38.42172 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false