diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate

C9H13F6O4P — CID 134868425

IUPACdiethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(C)=C(/F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F6O4P/c1-4-17-20(16,18-5-2)19-6(3)7(10)8(11,12)9(13,14)15/h4-5H2,1-3H3/b7-6+
InChIKeyVCFOVAOLDWZMEM-VOTSOKGWSA-N
MW330.16 g/mol
LogP4.58
Rot. Bonds7

About diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate

diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate (PubChem CID 134868425) has the molecular formula C9H13F6O4P and a molecular weight of 330.16 g/mol. Its IUPAC name is diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate
PubChem CID134868425
Molecular FormulaC9H13F6O4P
Molecular Weight330.16 g/mol
Exact Mass330.05
IUPAC Namediethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(C)=C(/F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H13F6O4P/c1-4-17-20(16,18-5-2)19-6(3)7(10)8(11,12)9(13,14)15/h4-5H2,1-3H3/b7-6+
InChIKeyVCFOVAOLDWZMEM-VOTSOKGWSA-N
XLogP4.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 54.58
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 [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate?
The IUPAC name of diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate (CID 134868425) is diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate.
What is the SMILES notation for diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate?
The canonical SMILES for diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate is CCOP(=O)(OCC)O/C(C)=C(/F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate?
The InChIKey is VCFOVAOLDWZMEM-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13F6O4P/c1-4-17-20(16,18-5-2)19-6(3)7(10)8(11,12)9(13,14)15/h4-5H2,1-3H3/b7-6+.
What are the key properties of diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate?
diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate has a molecular weight of 330.16 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-3,4,4,5,5,5-hexafluoropent-2-en-2-yl] phosphate is sourced from PubChem (CID 134868425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).