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

C15H20F12O7P2 — CID 134874255

IUPAC[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-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)F)P(=O)(OCC)OCC
InChIInChI=1S/C15H20F12O7P2/c1-5-30-35(28,31-6-2)10(34-36(29,32-7-3)33-8-4)9(16)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)27/h5-8H2,1-4H3/b10-9+
InChIKeyMYJRPUZDWSLQAE-MDZDMXLPSA-N
MW602.24 g/mol
LogP7.69
Rot. Bonds15

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

[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate (PubChem CID 134874255) has the molecular formula C15H20F12O7P2 and a molecular weight of 602.24 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate
PubChem CID134874255
Molecular FormulaC15H20F12O7P2
Molecular Weight602.24 g/mol
Exact Mass602.05
IUPAC Name[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-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)F)P(=O)(OCC)OCC
InChIInChI=1S/C15H20F12O7P2/c1-5-30-35(28,31-6-2)10(34-36(29,32-7-3)33-8-4)9(16)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)27/h5-8H2,1-4H3/b10-9+
InChIKeyMYJRPUZDWSLQAE-MDZDMXLPSA-N
XLogP7.69
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.24
LogP ≤ 57.69
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'}

Analyze [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
CID 13196896
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate
CID 13196898
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-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
Tetraethyl (3,3,4,4,5,5-hexafluorocyclopent-1-ene-1,2-diyl)bis(phosphonate)
CID 276077
1,2-Bis(diethoxyphosphoryl)-3,3,4,4-tetrafluorocyclobutene
CID 276095
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-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate?
The IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate (CID 134874255) is [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate.
What is the SMILES notation for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate?
The canonical SMILES for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-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)F)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate?
The InChIKey is MYJRPUZDWSLQAE-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20F12O7P2/c1-5-30-35(28,31-6-2)10(34-36(29,32-7-3)33-8-4)9(16)11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)27/h5-8H2,1-4H3/b10-9+.
What are the key properties of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate?
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate has a molecular weight of 602.24 g/mol, XLogP of 7.69, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate is sourced from PubChem (CID 134874255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).