CAS 674786-75-5|3-(Carbethoxy)-3-(methylcarbethoxy)-5-(1H,1H-perfluorononyl)- -butyrolactone|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-c...

General Information

Structure

Molecular Formula

C₂₀H₁₇F₁₇O₆

Molecular Mass

676.3182344

Exact Mass

676.075368

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

17.80294

H Acceptors

H Donor

LogD (pH = 5.5)

6.7596407

LogD (pH = 7.4)

6.7596407

Log P

6.7596407

Molar Refractivity

98.6507

Polarizability

38.42172

Polar Surface Area

78.9

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(Carbethoxy)-3-(methylcarbethoxy)-5-(1H,1H-perfluorononyl)- -butyrolactone3-(Carbethoxy)-3-(methylcarbethoxy)-5-(1H,1H-perfluorononyl)-gamma-butyrolactone

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

Names and Identifiers

Registration numbers

MDL Number

MFCD01632721

CAS Number

674786-75-5

PubChem SID

160975178