diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate

C17H21F14O4P — CID 134932812

IUPACdiethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(CCC(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/C17H21F14O4P/c1-5-33-36(32,34-6-2)35-10(8-7-9(3)4)11(18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h9H,5-8H2,1-4H3/b11-10+
InChIKeyGIJAGDOMYWTNMR-ZHACJKMWSA-N
MW586.30 g/mol
LogP8.54
Rot. Bonds14

About diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate

diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate (PubChem CID 134932812) has the molecular formula C17H21F14O4P and a molecular weight of 586.30 g/mol. Its IUPAC name is diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate
PubChem CID134932812
Molecular FormulaC17H21F14O4P
Molecular Weight586.30 g/mol
Exact Mass586.10
IUPAC Namediethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate
SMILESCCOP(=O)(OCC)O/C(CCC(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/C17H21F14O4P/c1-5-33-36(32,34-6-2)35-10(8-7-9(3)4)11(18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h9H,5-8H2,1-4H3/b11-10+
InChIKeyGIJAGDOMYWTNMR-ZHACJKMWSA-N
XLogP8.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.30
LogP ≤ 58.54
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)-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
[(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
[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
CID 134933097

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-tetradecafluoro-2-methyldodec-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-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate (CID 134932812) is diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-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-tetradecafluoro-2-methyldodec-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-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate is CCOP(=O)(OCC)O/C(CCC(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)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate?
The InChIKey is GIJAGDOMYWTNMR-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H21F14O4P/c1-5-33-36(32,34-6-2)35-10(8-7-9(3)4)11(18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)31/h9H,5-8H2,1-4H3/b11-10+.
What are the key properties of diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate?
diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate has a molecular weight of 586.30 g/mol, XLogP of 8.54, 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-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate is sourced from PubChem (CID 134932812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).