diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate

C12H17F6O4P — CID 134932321

IUPACdiethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate
SMILESC=CCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F6O4P/c1-4-7-8-9(10(13)11(14,15)12(16,17)18)22-23(19,20-5-2)21-6-3/h4H,1,5-8H2,2-3H3/b10-9+
InChIKeyPUQQWHSXOVMVPT-MDZDMXLPSA-N
MW370.23 g/mol
LogP5.53
Rot. Bonds10

About diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate

diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate (PubChem CID 134932321) has the molecular formula C12H17F6O4P and a molecular weight of 370.23 g/mol. Its IUPAC name is diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate.

Molecular Properties

Compound Namediethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate
PubChem CID134932321
Molecular FormulaC12H17F6O4P
Molecular Weight370.23 g/mol
Exact Mass370.08
IUPAC Namediethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate
SMILESC=CCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F6O4P/c1-4-7-8-9(10(13)11(14,15)12(16,17)18)22-23(19,20-5-2)21-6-3/h4H,1,5-8H2,2-3H3/b10-9+
InChIKeyPUQQWHSXOVMVPT-MDZDMXLPSA-N
XLogP5.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.23
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate
CID 11036077
diethyl [(E)-1,1,1,2,2,3-hexafluorooct-3-en-4-yl] phosphate
CID 134931908
diethyl [(E)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate
CID 134931909
diethyl [(E)-1,1,1,2-tetrafluorohept-2-en-3-yl] phosphate
CID 134932307
diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate
CID 134932308
diethyl [(E)-1,1,1,2-tetrafluoro-5-methylhex-2-en-3-yl] phosphate
CID 134932417
diethyl [(2E)-1,1,1,2-tetrafluorohepta-2,6-dien-3-yl] phosphate
CID 134933096
Diethyl 1,1,1,2,2,3-hexafluorooct-3-en-4-yl phosphate
CID 71337010
(E)-1-diethoxyphosphoryl-1,1-difluorohex-2-ene
CID 101999168

Frequently Asked Questions

What is the IUPAC name of diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate?
The IUPAC name of diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate (CID 134932321) is diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate.
What is the SMILES notation for diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate?
The canonical SMILES for diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate is C=CCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate?
The InChIKey is PUQQWHSXOVMVPT-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H17F6O4P/c1-4-7-8-9(10(13)11(14,15)12(16,17)18)22-23(19,20-5-2)21-6-3/h4H,1,5-8H2,2-3H3/b10-9+.
What are the key properties of diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate?
diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate has a molecular weight of 370.23 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate is sourced from PubChem (CID 134932321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).