5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid

C16H31F3O6Si3 — CID 123372804

IUPAC5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid
SMILESCC(C)C(C)(C)C(OC(=O)C(=CC(=O)O)CC(F)(F)F)(O[Si](C)(C)C)[SiH2]O[SiH3]
InChIInChI=1S/C16H31F3O6Si3/c1-10(2)14(3,4)16(27-25-26,24-28(5,6)7)23-13(22)11(8-12(20)21)9-15(17,18)19/h8,10H,9,27H2,1-7,26H3,(H,20,21)
InChIKeyQSXPEMYJEUJBLT-UHFFFAOYSA-N
MW460.67 g/mol
LogP2.06
Rot. Bonds10

About 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid

5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid (PubChem CID 123372804) has the molecular formula C16H31F3O6Si3 and a molecular weight of 460.67 g/mol. Its IUPAC name is 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid
PubChem CID123372804
Molecular FormulaC16H31F3O6Si3
Molecular Weight460.67 g/mol
Exact Mass460.14
IUPAC Name5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid
SMILESCC(C)C(C)(C)C(OC(=O)C(=CC(=O)O)CC(F)(F)F)(O[Si](C)(C)C)[SiH2]O[SiH3]
InChIInChI=1S/C16H31F3O6Si3/c1-10(2)14(3,4)16(27-25-26,24-28(5,6)7)23-13(22)11(8-12(20)21)9-15(17,18)19/h8,10H,9,27H2,1-7,26H3,(H,20,21)
InChIKeyQSXPEMYJEUJBLT-UHFFFAOYSA-N
XLogP2.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid?
The IUPAC name of 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid (CID 123372804) is 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid.
What is the SMILES notation for 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid?
The canonical SMILES for 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid is CC(C)C(C)(C)C(OC(=O)C(=CC(=O)O)CC(F)(F)F)(O[Si](C)(C)C)[SiH2]O[SiH3].
What is the InChIKey of 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid?
The InChIKey is QSXPEMYJEUJBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3O6Si3/c1-10(2)14(3,4)16(27-25-26,24-28(5,6)7)23-13(22)11(8-12(20)21)9-15(17,18)19/h8,10H,9,27H2,1-7,26H3,(H,20,21).
What are the key properties of 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid?
5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid has a molecular weight of 460.67 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-3-(2,2,3-trimethyl-1-silyloxysilyl-1-trimethylsilyloxybutoxy)carbonylpent-2-enoic acid is sourced from PubChem (CID 123372804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).