diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate

C12H19F6O4P — CID 71337010

IUPACdiethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate
SMILESCCCCC(OP(=O)(OCC)OCC)=C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F6O4P/c1-4-7-8-9(10(13)11(14,15)12(16,17)18)22-23(19,20-5-2)21-6-3/h4-8H2,1-3H3
InChIKeyWEAUYRBLXJEDCD-UHFFFAOYSA-N
MW372.24 g/mol
LogP5.75
Rot. Bonds10

About diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate

diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate (PubChem CID 71337010) has the molecular formula C12H19F6O4P and a molecular weight of 372.24 g/mol. Its IUPAC name is diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate.

Molecular Properties

Compound Namediethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate
PubChem CID71337010
Molecular FormulaC12H19F6O4P
Molecular Weight372.24 g/mol
Exact Mass372.09
IUPAC Namediethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate
SMILESCCCCC(OP(=O)(OCC)OCC)=C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H19F6O4P/c1-4-7-8-9(10(13)11(14,15)12(16,17)18)22-23(19,20-5-2)21-6-3/h4-8H2,1-3H3
InChIKeyWEAUYRBLXJEDCD-UHFFFAOYSA-N
XLogP5.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.24
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate?
The IUPAC name of diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate (CID 71337010) is diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate.
What is the SMILES notation for diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate?
The canonical SMILES for diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate is CCCCC(OP(=O)(OCC)OCC)=C(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate?
The InChIKey is WEAUYRBLXJEDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F6O4P/c1-4-7-8-9(10(13)11(14,15)12(16,17)18)22-23(19,20-5-2)21-6-3/h4-8H2,1-3H3.
What are the key properties of diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate?
diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate has a molecular weight of 372.24 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate is sourced from PubChem (CID 71337010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).