2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid

C15H20F8O4Si — CID 54323937

About 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid (PubChem CID 54323937) has the molecular formula C15H20F8O4Si and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid.

Molecular Properties

• Compound Name: 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid
• PubChem CID: 54323937
• Molecular Formula: C15H20F8O4Si
• Molecular Weight: 444.39 g/mol
• Exact Mass: 444.10
• IUPAC Name: 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid
• SMILES: C[Si](C)(C)CCCC(C(=O)O)=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
• InChI: InChI=1S/C15H20F8O4Si/c1-28(2,3)6-4-5-8(10(24)25)9(11(26)27)7-13(18,19)15(22,23)14(20,21)12(16)17/h12H,4-7H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: STPBJPNJKTUHRW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.39
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid?

The IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid (CID 54323937) is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid.

What is the SMILES notation for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid?

The canonical SMILES for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid is C[Si](C)(C)CCCC(C(=O)O)=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O.

What is the InChIKey of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid?

The InChIKey is STPBJPNJKTUHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F8O4Si/c1-28(2,3)6-4-5-8(10(24)25)9(11(26)27)7-13(18,19)15(22,23)14(20,21)12(16)17/h12H,4-7H2,1-3H3,(H,24,25)(H,26,27).

What are the key properties of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid?

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid has a molecular weight of 444.39 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(3-trimethylsilylpropyl)but-2-enedioic acid is sourced from PubChem (CID 54323937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).