2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid

C22H36F8O6Si3 — CID 173327173

About 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid (PubChem CID 173327173) has the molecular formula C22H36F8O6Si3 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid.

Molecular Properties

• Compound Name: 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid
• PubChem CID: 173327173
• Molecular Formula: C22H36F8O6Si3
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.17
• IUPAC Name: 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid
• SMILES: CCC(C(C(=O)O)=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)[Si]1(O[Si](C)(C)C)CCC(C)(C)O[Si]1(C)C
• InChI: InChI=1S/C22H36F8O6Si3/c1-9-14(39(36-37(4,5)6)11-10-19(2,3)35-38(39,7)8)15(17(33)34)13(16(31)32)12-20(25,26)22(29,30)21(27,28)18(23)24/h14,18H,9-12H2,1-8H3,(H,31,32)(H,33,34)
• InChIKey: FEPXOKUIEHXNDG-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid?

The IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid (CID 173327173) is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid.

What is the SMILES notation for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid?

The canonical SMILES for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid is CCC(C(C(=O)O)=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)[Si]1(O[Si](C)(C)C)CCC(C)(C)O[Si]1(C)C.

What is the InChIKey of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid?

The InChIKey is FEPXOKUIEHXNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F8O6Si3/c1-9-14(39(36-37(4,5)6)11-10-19(2,3)35-38(39,7)8)15(17(33)34)13(16(31)32)12-20(25,26)22(29,30)21(27,28)18(23)24/h14,18H,9-12H2,1-8H3,(H,31,32)(H,33,34).

What are the key properties of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid?

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid has a molecular weight of 632.77 g/mol, XLogP of 7.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-[1-(2,2,6,6-tetramethyl-3-trimethylsilyloxyoxadisilinan-3-yl)propyl]but-2-enedioic acid is sourced from PubChem (CID 173327173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).