2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid

C15H20F8O4Si — CID 173327165

IUPAC2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)[Si](C)(C)C
InChIInChI=1S/C15H20F8O4Si/c1-5-8(28(2,3)4)9(11(26)27)7(10(24)25)6-13(18,19)15(22,23)14(20,21)12(16)17/h8,12H,5-6H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyYRMQPLWOKHHBSH-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.13
Rot. Bonds10

About 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid

2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid (PubChem CID 173327165) 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-(1-trimethylsilylpropyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid
PubChem CID173327165
Molecular FormulaC15H20F8O4Si
Molecular Weight444.39 g/mol
Exact Mass444.10
IUPAC Name2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid
SMILESCCC(C(C(=O)O)=C(CC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)O)[Si](C)(C)C
InChIInChI=1S/C15H20F8O4Si/c1-5-8(28(2,3)4)9(11(26)27)7(10(24)25)6-13(18,19)15(22,23)14(20,21)12(16)17/h8,12H,5-6H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyYRMQPLWOKHHBSH-UHFFFAOYSA-N
XLogP5.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1-trimethylsilylpropyl)but-2-enedioic acid?
The IUPAC name of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid (CID 173327165) is 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)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](C)(C)C.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid?
The InChIKey is YRMQPLWOKHHBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F8O4Si/c1-5-8(28(2,3)4)9(11(26)27)7(10(24)25)6-13(18,19)15(22,23)14(20,21)12(16)17/h8,12H,5-6H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid?
2-(2,2,3,3,4,4,5,5-octafluoropentyl)-3-(1-trimethylsilylpropyl)but-2-enedioic acid has a molecular weight of 444.39 g/mol, XLogP of 5.13, 10 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-(1-trimethylsilylpropyl)but-2-enedioic acid is sourced from PubChem (CID 173327165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).