diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate

C13H23F4O4P — CID 71337378

IUPACdiethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate
SMILESCCCCCCC(OP(=O)(OCC)OCC)=C(F)C(F)(F)F
InChIInChI=1S/C13H23F4O4P/c1-4-7-8-9-10-11(12(14)13(15,16)17)21-22(18,19-5-2)20-6-3/h4-10H2,1-3H3
InChIKeyGWSGHXZSVJLLIV-UHFFFAOYSA-N
MW350.29 g/mol
LogP5.90
Rot. Bonds11

About diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate

diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate (PubChem CID 71337378) has the molecular formula C13H23F4O4P and a molecular weight of 350.29 g/mol. Its IUPAC name is diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate.

Molecular Properties

Compound Namediethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate
PubChem CID71337378
Molecular FormulaC13H23F4O4P
Molecular Weight350.29 g/mol
Exact Mass350.13
IUPAC Namediethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate
SMILESCCCCCCC(OP(=O)(OCC)OCC)=C(F)C(F)(F)F
InChIInChI=1S/C13H23F4O4P/c1-4-7-8-9-10-11(12(14)13(15,16)17)21-22(18,19-5-2)20-6-3/h4-10H2,1-3H3
InChIKeyGWSGHXZSVJLLIV-UHFFFAOYSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.29
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate?
The IUPAC name of diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate (CID 71337378) is diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate.
What is the SMILES notation for diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate?
The canonical SMILES for diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate is CCCCCCC(OP(=O)(OCC)OCC)=C(F)C(F)(F)F.
What is the InChIKey of diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate?
The InChIKey is GWSGHXZSVJLLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F4O4P/c1-4-7-8-9-10-11(12(14)13(15,16)17)21-22(18,19-5-2)20-6-3/h4-10H2,1-3H3.
What are the key properties of diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate?
diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate has a molecular weight of 350.29 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,1,2-tetrafluoronon-2-en-3-yl phosphate is sourced from PubChem (CID 71337378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).