[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate

C16H20F14O7P2 — CID 13196900

IUPAC[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C16H20F14O7P2/c1-5-33-38(31,34-6-2)10(37-39(32,35-7-3)36-8-4)9(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h5-8H2,1-4H3/b10-9+
InChIKeyPNCVTFVZUIUJBM-MDZDMXLPSA-N
MW652.25 g/mol
LogP8.33
Rot. Bonds16

About [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate

[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate (PubChem CID 13196900) has the molecular formula C16H20F14O7P2 and a molecular weight of 652.25 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
PubChem CID13196900
Molecular FormulaC16H20F14O7P2
Molecular Weight652.25 g/mol
Exact Mass652.05
IUPAC Name[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C16H20F14O7P2/c1-5-33-38(31,34-6-2)10(37-39(32,35-7-3)36-8-4)9(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h5-8H2,1-4H3/b10-9+
InChIKeyPNCVTFVZUIUJBM-MDZDMXLPSA-N
XLogP8.33
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.25
LogP ≤ 58.33
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

[(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate
CID 13196898
[(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-Diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene
CID 172797373
2-[Bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
CID 175713391

Frequently Asked Questions

What is the IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate?
The IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate (CID 13196900) is [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate.
What is the SMILES notation for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate?
The canonical SMILES for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate?
The InChIKey is PNCVTFVZUIUJBM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20F14O7P2/c1-5-33-38(31,34-6-2)10(37-39(32,35-7-3)36-8-4)9(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h5-8H2,1-4H3/b10-9+.
What are the key properties of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate?
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate has a molecular weight of 652.25 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate is sourced from PubChem (CID 13196900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).