11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane

C15H14F17IO2 — CID 10747062

About 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane

11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane (PubChem CID 10747062) has the molecular formula C15H14F17IO2 and a molecular weight of 676.14 g/mol. Its IUPAC name is 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane.

Molecular Properties

• Compound Name: 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane
• PubChem CID: 10747062
• Molecular Formula: C15H14F17IO2
• Molecular Weight: 676.14 g/mol
• Exact Mass: 675.98
• IUPAC Name: 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane
• SMILES: CCOC(OCC)C(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C15H14F17IO2/c1-3-34-7(35-4-2)6(33)5-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,3-5H2,1-2H3
• InChIKey: XGCGTZPMKLWSFD-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.14
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane?

The IUPAC name of 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane (CID 10747062) is 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane.

What is the SMILES notation for 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane?

The canonical SMILES for 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane is CCOC(OCC)C(I)CC(F)(F)C(F)(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 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane?

The InChIKey is XGCGTZPMKLWSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F17IO2/c1-3-34-7(35-4-2)6(33)5-8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h6-7H,3-5H2,1-2H3.

What are the key properties of 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane?

11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane has a molecular weight of 676.14 g/mol, XLogP of 7.59, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodoundecane is sourced from PubChem (CID 10747062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).