[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate

C18H20F18O7P2 — CID 13196902

About [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate

[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate (PubChem CID 13196902) has the molecular formula C18H20F18O7P2 and a molecular weight of 752.26 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate.

Molecular Properties

• Compound Name: [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate
• PubChem CID: 13196902
• Molecular Formula: C18H20F18O7P2
• Molecular Weight: 752.26 g/mol
• Exact Mass: 752.04
• IUPAC Name: [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate
• SMILES: CCOP(=O)(OCC)O/C(=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC
• InChI: InChI=1S/C18H20F18O7P2/c1-5-39-44(37,40-6-2)10(43-45(38,41-7-3)42-8-4)9(19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)36/h5-8H2,1-4H3/b10-9+
• InChIKey: IIGJMOUJMUBWKW-MDZDMXLPSA-N
• XLogP: 9.60
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.26
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate?

The IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate (CID 13196902) is [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate.

What is the SMILES notation for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate?

The canonical SMILES for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C(\F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCC)OCC.

What is the InChIKey of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate?

The InChIKey is IIGJMOUJMUBWKW-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20F18O7P2/c1-5-39-44(37,40-6-2)10(43-45(38,41-7-3)42-8-4)9(19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)36/h5-8H2,1-4H3/b10-9+.

What are the key properties of [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate?

[(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate has a molecular weight of 752.26 g/mol, XLogP of 9.60, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-diethoxyphosphoryl-2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-octadecafluorodec-1-enyl] diethyl phosphate is sourced from PubChem (CID 13196902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).