diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate

C16H19F14O4P — CID 134931916

IUPACdiethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate
SMILESCCCC/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/C16H19F14O4P/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/h4-8H2,1-3H3/b10-9+
InChIKeyVHGHIHXMROOIDQ-MDZDMXLPSA-N
MW572.27 g/mol
LogP8.29
Rot. Bonds14

About diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate

diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate (PubChem CID 134931916) has the molecular formula C16H19F14O4P and a molecular weight of 572.27 g/mol. Its IUPAC name is diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate
PubChem CID134931916
Molecular FormulaC16H19F14O4P
Molecular Weight572.27 g/mol
Exact Mass572.08
IUPAC Namediethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate
SMILESCCCC/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/C16H19F14O4P/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/h4-8H2,1-3H3/b10-9+
InChIKeyVHGHIHXMROOIDQ-MDZDMXLPSA-N
XLogP8.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.27
LogP ≤ 58.29
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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Related Compounds

Diethyl 1,1,1,2-tetrafluorodeca-2,3-dien-4-yl phosphate
CID 13843479
diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate
CID 102056084
diethyl [(E)-1,1,1,2,2,3-hexafluorooct-3-en-4-yl] phosphate
CID 134931908
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 [(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)-1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl] phosphate
CID 134932320
diethyl [(E)-1,1,1,2-tetrafluoro-6-methylhept-2-en-3-yl] phosphate
CID 134932418
diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate
CID 134932812
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 1,1,1,2,2,3-hexafluorodec-3-en-4-yl phosphate
CID 85543157
diethyl [(Z)-3,3,4,4,5,5,6,6,7,7,8,11,11,12,12,13,13,14,14,15,15,16,16,16-tetracosafluorohexadec-8-enyl] phosphate
CID 135360799

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate?
The IUPAC name of diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate (CID 134931916) is diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate.
What is the SMILES notation for diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate?
The canonical SMILES for diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate is CCCC/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 [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate?
The InChIKey is VHGHIHXMROOIDQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H19F14O4P/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/h4-8H2,1-3H3/b10-9+.
What are the key properties of diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate?
diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate has a molecular weight of 572.27 g/mol, XLogP of 8.29, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate is sourced from PubChem (CID 134931916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).