[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate

C20H25F15O6Si — CID 101169771

About [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate

[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate (PubChem CID 101169771) has the molecular formula C20H25F15O6Si and a molecular weight of 674.47 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate
• PubChem CID: 101169771
• Molecular Formula: C20H25F15O6Si
• Molecular Weight: 674.47 g/mol
• Exact Mass: 674.12
• IUPAC Name: [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC[Si](OC)(OC)OC
• InChI: InChI=1S/C20H25F15O6Si/c1-11(2)13(36)41-10-12(40-7-6-8-42(37-3,38-4)39-5)9-14(21,22)16(24,25)18(28,29)17(26,27)15(23,19(30,31)32)20(33,34)35/h12H,1,6-10H2,2-5H3
• InChIKey: TZGGZTYMSOVHLJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.47
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate?

The IUPAC name of [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate (CID 101169771) is [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate?

The canonical SMILES for [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)OCCC[Si](OC)(OC)OC.

What is the InChIKey of [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate?

The InChIKey is TZGGZTYMSOVHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F15O6Si/c1-11(2)13(36)41-10-12(40-7-6-8-42(37-3,38-4)39-5)9-14(21,22)16(24,25)18(28,29)17(26,27)15(23,19(30,31)32)20(33,34)35/h12H,1,6-10H2,2-5H3.

What are the key properties of [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate?

[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate has a molecular weight of 674.47 g/mol, XLogP of 6.52, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)-2-(3-trimethoxysilylpropoxy)nonyl] 2-methylprop-2-enoate is sourced from PubChem (CID 101169771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).