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

C20H17F24O4P — CID 135360799

IUPACdiethyl [(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
SMILESCCOP(=O)(OCC)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H17F24O4P/c1-3-46-49(45,47-4-2)48-8-7-11(24,25)14(30,31)16(34,35)15(32,33)12(26,27)9(21)5-6-10(22,23)13(28,29)17(36,37)18(38,39)19(40,41)20(42,43)44/h5H,3-4,6-8H2,1-2H3/b9-5-
InChIKeyGDQPQDGQDDVYCP-UITAMQMPSA-N
MW808.28 g/mol
LogP10.73
Rot. Bonds19

About 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

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 (PubChem CID 135360799) has the molecular formula C20H17F24O4P and a molecular weight of 808.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl [(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
PubChem CID135360799
Molecular FormulaC20H17F24O4P
Molecular Weight808.28 g/mol
Exact Mass808.05
IUPAC Namediethyl [(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
SMILESCCOP(=O)(OCC)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H17F24O4P/c1-3-46-49(45,47-4-2)48-8-7-11(24,25)14(30,31)16(34,35)15(32,33)12(26,27)9(21)5-6-10(22,23)13(28,29)17(36,37)18(38,39)19(40,41)20(42,43)44/h5H,3-4,6-8H2,1-2H3/b9-5-
InChIKeyGDQPQDGQDDVYCP-UITAMQMPSA-N
XLogP10.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.28
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(OCC)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(F)=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GDQPQDGQDDVYCP-UITAMQMPSA-N. The full InChI is InChI=1S/C20H17F24O4P/c1-3-46-49(45,47-4-2)48-8-7-11(24,25)14(30,31)16(34,35)15(32,33)12(26,27)9(21)5-6-10(22,23)13(28,29)17(36,37)18(38,39)19(40,41)20(42,43)44/h5H,3-4,6-8H2,1-2H3/b9-5-.
What are the key properties of 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?
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 has a molecular weight of 808.28 g/mol, XLogP of 10.73, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135360799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).