3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate

C13H23F3O6Si — CID 90227319

IUPAC3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCCO[Si](CCCOC(=O)CC(=O)C(F)(F)F)(OCC)OCC
InChIInChI=1S/C13H23F3O6Si/c1-4-20-23(21-5-2,22-6-3)9-7-8-19-12(18)10-11(17)13(14,15)16/h4-10H2,1-3H3
InChIKeyNNDWNMHJFGEPMW-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.49
Rot. Bonds12

About 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate

3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate (PubChem CID 90227319) has the molecular formula C13H23F3O6Si and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Name3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate
PubChem CID90227319
Molecular FormulaC13H23F3O6Si
Molecular Weight360.40 g/mol
Exact Mass360.12
IUPAC Name3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCCO[Si](CCCOC(=O)CC(=O)C(F)(F)F)(OCC)OCC
InChIInChI=1S/C13H23F3O6Si/c1-4-20-23(21-5-2,22-6-3)9-7-8-19-12(18)10-11(17)13(14,15)16/h4-10H2,1-3H3
InChIKeyNNDWNMHJFGEPMW-UHFFFAOYSA-N
XLogP2.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate (CID 90227319) is 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate is CCO[Si](CCCOC(=O)CC(=O)C(F)(F)F)(OCC)OCC.
What is the InChIKey of 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is NNDWNMHJFGEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O6Si/c1-4-20-23(21-5-2,22-6-3)9-7-8-19-12(18)10-11(17)13(14,15)16/h4-10H2,1-3H3.
What are the key properties of 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate?
3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 360.40 g/mol, XLogP of 2.49, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-triethoxysilylpropyl 4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 90227319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).