diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate

C16H19F14O4P — CID 134931917

IUPACdiethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(CC(C)C)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F14O4P/c1-5-32-35(31,33-6-2)34-9(7-8(3)4)10(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h8H,5-7H2,1-4H3/b10-9+
InChIKeyYBZRPDAYPDLDNZ-MDZDMXLPSA-N
MW572.27 g/mol
LogP8.15
Rot. Bonds13

About diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate

diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate (PubChem CID 134931917) has the molecular formula C16H19F14O4P and a molecular weight of 572.27 g/mol. Its IUPAC name is diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate
PubChem CID134931917
Molecular FormulaC16H19F14O4P
Molecular Weight572.27 g/mol
Exact Mass572.08
IUPAC Namediethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(CC(C)C)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H19F14O4P/c1-5-32-35(31,33-6-2)34-9(7-8(3)4)10(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h8H,5-7H2,1-4H3/b10-9+
InChIKeyYBZRPDAYPDLDNZ-MDZDMXLPSA-N
XLogP8.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.27
LogP ≤ 58.15
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

[(E)-1-cyclohexyl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate
CID 13843464
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)-1,1,1,2,2,3-hexafluoro-6-methylhept-3-en-4-yl] phosphate
CID 134931909
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)-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
[(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
CID 134932309
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-5-methylhex-2-en-3-yl] phosphate
CID 134932417
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

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate?
The IUPAC name of 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) is diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate.
What is the SMILES notation for diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate?
The canonical SMILES for diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate is CCOP(=O)(OCC)O/C(CC(C)C)=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)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate?
The InChIKey is YBZRPDAYPDLDNZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H19F14O4P/c1-5-32-35(31,33-6-2)34-9(7-8(3)4)10(17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)30/h8H,5-7H2,1-4H3/b10-9+.
What are the key properties of diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate?
diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate has a molecular weight of 572.27 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate is sourced from PubChem (CID 134931917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).