diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate

C16H17F14O4P — CID 134932308

IUPACdiethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate
SMILESC=CCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F14O4P/c1-4-7-8-9(34-35(31,32-5-2)33-6-3)10(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h4H,1,5-8H2,2-3H3/b10-9+
InChIKeyOGJZPWHEYFPCOI-MDZDMXLPSA-N
MW570.25 g/mol
LogP8.07
Rot. Bonds14

About diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate

diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate (PubChem CID 134932308) has the molecular formula C16H17F14O4P and a molecular weight of 570.25 g/mol. Its IUPAC name is diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate.

Molecular Properties

Compound Namediethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate
PubChem CID134932308
Molecular FormulaC16H17F14O4P
Molecular Weight570.25 g/mol
Exact Mass570.06
IUPAC Namediethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate
SMILESC=CCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F14O4P/c1-4-7-8-9(34-35(31,32-5-2)33-6-3)10(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h4H,1,5-8H2,2-3H3/b10-9+
InChIKeyOGJZPWHEYFPCOI-MDZDMXLPSA-N
XLogP8.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.25
LogP ≤ 58.07
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)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate
CID 134931916
diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate
CID 134931917
diethyl [(3E)-1,1,1,2,2,3-hexafluoroocta-3,7-dien-4-yl] phosphate
CID 134932321
diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate
CID 134933013
diethyl [(2E)-1,1,1,2-tetrafluorohepta-2,6-dien-3-yl] phosphate
CID 134933096
[(E)-1,1-difluorodec-3-en-2-yl] diethyl phosphate
CID 176437754
diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate
CID 135361274
Diethyl 4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl phosphate
CID 140934927
(E)-1-diethoxyphosphoryl-1,1-difluoronon-2-ene
CID 11637975

Frequently Asked Questions

What is the IUPAC name of diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate?
The IUPAC name of 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) is diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate.
What is the SMILES notation for diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate?
The canonical SMILES for diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate is C=CCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate?
The InChIKey is OGJZPWHEYFPCOI-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H17F14O4P/c1-4-7-8-9(34-35(31,32-5-2)33-6-3)10(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h4H,1,5-8H2,2-3H3/b10-9+.
What are the key properties of diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate?
diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate has a molecular weight of 570.25 g/mol, XLogP of 8.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(5E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododeca-1,5-dien-5-yl] phosphate is sourced from PubChem (CID 134932308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).