4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate

C22H24F12O11 — CID 176644616

IUPAC4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate
SMILESO=CCCCCCOC(=O)CCC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)CCC=O
InChIInChI=1S/C22H24F12O11/c23-17(24,12-41-14(37)6-5-10-36)43-19(27,28)21(31,32)45-22(33,34)20(29,30)44-18(25,26)13-42-16(39)8-7-15(38)40-11-4-2-1-3-9-35/h9-10H,1-8,11-13H2
InChIKeyIOZWQGIQDYQWGQ-UHFFFAOYSA-N
MW692.40 g/mol
LogP4.74
Rot. Bonds24

About 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate

4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate (PubChem CID 176644616) has the molecular formula C22H24F12O11 and a molecular weight of 692.40 g/mol. Its IUPAC name is 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate.

Molecular Properties

Compound Name4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate
PubChem CID176644616
Molecular FormulaC22H24F12O11
Molecular Weight692.40 g/mol
Exact Mass692.11
IUPAC Name4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate
SMILESO=CCCCCCOC(=O)CCC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)CCC=O
InChIInChI=1S/C22H24F12O11/c23-17(24,12-41-14(37)6-5-10-36)43-19(27,28)21(31,32)45-22(33,34)20(29,30)44-18(25,26)13-42-16(39)8-7-15(38)40-11-4-2-1-3-9-35/h9-10H,1-8,11-13H2
InChIKeyIOZWQGIQDYQWGQ-UHFFFAOYSA-N
XLogP4.74
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.40
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate with MolForge

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Related Compounds

4-oxo-4-[3-(4-oxobutanoyloxy)propoxy]butanoic acid
CID 58884340
5-oxopentyl butanoate
CID 54119042
5-oxopentyl pentanoate
CID 172587572
12-oxododecyl pent-4-ynoate
CID 101113413
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 8-oxooctanoate
CID 54054566
1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734867
6-oxohexyl 6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylperoxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 88981162
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
6-oxohexyl 5,5,5-trifluoro-4-hydroxy-2-methylidenepentanoate
CID 156693697
bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-dodec-7-enyl] butanedioate
CID 101280844

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate?
The IUPAC name of 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate (CID 176644616) is 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate.
What is the SMILES notation for 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate?
The canonical SMILES for 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate is O=CCCCCCOC(=O)CCC(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COC(=O)CCC=O.
What is the InChIKey of 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate?
The InChIKey is IOZWQGIQDYQWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F12O11/c23-17(24,12-41-14(37)6-5-10-36)43-19(27,28)21(31,32)45-22(33,34)20(29,30)44-18(25,26)13-42-16(39)8-7-15(38)40-11-4-2-1-3-9-35/h9-10H,1-8,11-13H2.
What are the key properties of 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate?
4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate has a molecular weight of 692.40 g/mol, XLogP of 4.74, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-[2-[1,1-difluoro-2-(4-oxobutanoyloxy)ethoxy]-1,1,2,2-tetrafluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] 1-O-(6-oxohexyl) butanedioate is sourced from PubChem (CID 176644616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).