2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid

C19H32F8O6Si3 — CID 123249261

IUPAC2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid
SMILESCC(C)C(C)(C)C(O[Si](C)(C)C)([SiH2]O[SiH3])C(C(=O)O)=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C19H32F8O6Si3/c1-9(2)15(3,4)18(35-33-34,32-36(5,6)7)11(13(30)31)10(12(28)29)8-16(22,23)19(26,27)17(24,25)14(20)21/h9,14H,8,35H2,1-7,34H3,(H,28,29)(H,30,31)
InChIKeyBMXDCINJXHVBPG-UHFFFAOYSA-N
MW592.70 g/mol
LogP3.62
Rot. Bonds14

About 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid (PubChem CID 123249261) has the molecular formula C19H32F8O6Si3 and a molecular weight of 592.70 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid
PubChem CID123249261
Molecular FormulaC19H32F8O6Si3
Molecular Weight592.70 g/mol
Exact Mass592.14
IUPAC Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid
SMILESCC(C)C(C)(C)C(O[Si](C)(C)C)([SiH2]O[SiH3])C(C(=O)O)=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C19H32F8O6Si3/c1-9(2)15(3,4)18(35-33-34,32-36(5,6)7)11(13(30)31)10(12(28)29)8-16(22,23)19(26,27)17(24,25)14(20)21/h9,14H,8,35H2,1-7,34H3,(H,28,29)(H,30,31)
InChIKeyBMXDCINJXHVBPG-UHFFFAOYSA-N
XLogP3.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.70
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid?
The IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid (CID 123249261) is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid is CC(C)C(C)(C)C(O[Si](C)(C)C)([SiH2]O[SiH3])C(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-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid?
The InChIKey is BMXDCINJXHVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F8O6Si3/c1-9(2)15(3,4)18(35-33-34,32-36(5,6)7)11(13(30)31)10(12(28)29)8-16(22,23)19(26,27)17(24,25)14(20)21/h9,14H,8,35H2,1-7,34H3,(H,28,29)(H,30,31).
What are the key properties of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid?
2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid has a molecular weight of 592.70 g/mol, XLogP of 3.62, 14 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-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutyl)but-2-enedioic acid is sourced from PubChem (CID 123249261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).