1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene

C11H10F13O3P — CID 172797373

IUPAC1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene
SMILESCCOP(=O)(OCC)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F13O3P/c1-3-26-28(25,27-4-2)6(13)5(12)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H2,1-2H3
InChIKeyQJVTXHZJPXGOJG-UHFFFAOYSA-N
MW468.15 g/mol
LogP6.46
Rot. Bonds9

About 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene

1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene (PubChem CID 172797373) has the molecular formula C11H10F13O3P and a molecular weight of 468.15 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene
PubChem CID172797373
Molecular FormulaC11H10F13O3P
Molecular Weight468.15 g/mol
Exact Mass468.02
IUPAC Name1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene
SMILESCCOP(=O)(OCC)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F13O3P/c1-3-26-28(25,27-4-2)6(13)5(12)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H2,1-2H3
InChIKeyQJVTXHZJPXGOJG-UHFFFAOYSA-N
XLogP6.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.15
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-diethoxyphosphoryl-2,3,3,4,4,4-hexafluorobut-1-ene
CID 13196904
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
CID 13196900
4-Diethoxyphosphoryl-1,1,4,4-tetrafluorobut-1-ene
CID 14268063
Diethyl 6-iodoperfluoro-1-hexenylphosphonate
CID 129805502
Diethyl 8-iodoperfluoro-1-octenylphosphonate
CID 129878666
[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,7-dodecafluorohept-1-enyl] diethyl phosphate
CID 134874255
1-Diethoxyphosphoryl-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 12731014
4-Diethoxyphosphoryl-1,1,2,3,3,4,4-heptafluorobut-1-ene
CID 166760656
2-[Bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
CID 175713391
2-[Diethoxyphosphoryl(difluoro)methyl]hex-1-ene
CID 15418134
(E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene
CID 102273458

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene?
The IUPAC name of 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene (CID 172797373) is 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene.
What is the SMILES notation for 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene?
The canonical SMILES for 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene is CCOP(=O)(OCC)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene?
The InChIKey is QJVTXHZJPXGOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F13O3P/c1-3-26-28(25,27-4-2)6(13)5(12)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)24/h3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene?
1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene has a molecular weight of 468.15 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene is sourced from PubChem (CID 172797373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).