[(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate

C12H20F6O7P2 — CID 13196898

IUPAC[(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(\F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C12H20F6O7P2/c1-5-21-26(19,22-6-2)10(9(13)11(14,15)12(16,17)18)25-27(20,23-7-3)24-8-4/h5-8H2,1-4H3/b10-9+
InChIKeyQURRBTAOVLQUJM-MDZDMXLPSA-N
MW452.22 g/mol
LogP5.79
Rot. Bonds12

About [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate

[(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate (PubChem CID 13196898) has the molecular formula C12H20F6O7P2 and a molecular weight of 452.22 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate
PubChem CID13196898
Molecular FormulaC12H20F6O7P2
Molecular Weight452.22 g/mol
Exact Mass452.06
IUPAC Name[(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(\F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C12H20F6O7P2/c1-5-21-26(19,22-6-2)10(9(13)11(14,15)12(16,17)18)25-27(20,23-7-3)24-8-4/h5-8H2,1-4H3/b10-9+
InChIKeyQURRBTAOVLQUJM-MDZDMXLPSA-N
XLogP5.79
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.22
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Phosphonic acid, (2-hydroxytetrafluoroallyl)-, diethyl ester diethylphosphate (ester)
CID 3057425
[3-(Diethoxy-phosphoryl)-1,1,2,2,3,3-hexafluoro-propyl]-phosphonic acid diethyl ester
CID 9979741
[4-(Diethoxy-phosphoryl)-1,1,2,2,3,3,4,4-octafluoro-butyl]-phosphonic acid diethyl ester
CID 10096428
[(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
CID 13196896
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
CID 13196900
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate
CID 13196902
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoronon-1-enyl] diethyl phosphate
CID 134874140
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate
CID 134874255
1,2-Bis(diethoxyphosphoryl)-3,3,4,4-tetrafluorocyclobutene
CID 276095
Dimethyl [1,3,3,3-tetrafluoro-2-[(diethoxyphosphinoyl)oxy]propenyl]phosphonate
CID 573701
4-Diethoxyphosphoryl-1,1,2,3,3,4,4-heptafluorobut-1-ene
CID 166760656
[(E)-1-dimethoxyphosphoryl-1,3,3,3-tetrafluoroprop-1-en-2-yl] diethyl phosphate
CID 14116401

Frequently Asked Questions

What is the IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate?
The IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate (CID 13196898) is [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate.
What is the SMILES notation for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate?
The canonical SMILES for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C(\F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate?
The InChIKey is QURRBTAOVLQUJM-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H20F6O7P2/c1-5-21-26(19,22-6-2)10(9(13)11(14,15)12(16,17)18)25-27(20,23-7-3)24-8-4/h5-8H2,1-4H3/b10-9+.
What are the key properties of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate?
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate has a molecular weight of 452.22 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate is sourced from PubChem (CID 13196898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).