4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane

C14H13BF13IO2 — CID 102482098

About 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane (PubChem CID 102482098) has the molecular formula C14H13BF13IO2 and a molecular weight of 597.95 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane
• PubChem CID: 102482098
• Molecular Formula: C14H13BF13IO2
• Molecular Weight: 597.95 g/mol
• Exact Mass: 597.98
• IUPAC Name: 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1(C)C
• InChI: InChI=1S/C14H13BF13IO2/c1-7(2)8(3,4)31-15(30-7)6(29)5-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h5H,1-4H3/b6-5+
• InChIKey: IDHKODSLUDJLHB-AATRIKPKSA-N
• XLogP: 6.68
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.95
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane (CID 102482098) is 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane is CC1(C)OB(/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane?

The InChIKey is IDHKODSLUDJLHB-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13BF13IO2/c1-7(2)8(3,4)31-15(30-7)6(29)5-9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)28/h5H,1-4H3/b6-5+.

What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 597.95 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-iodooct-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 102482098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).