3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate

C12H21F3O5Si — CID 90225057

IUPAC3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCCO[Si](C)(CCCOC(=O)CC(=O)C(F)(F)F)OCC
InChIInChI=1S/C12H21F3O5Si/c1-4-19-21(3,20-5-2)8-6-7-18-11(17)9-10(16)12(13,14)15/h4-9H2,1-3H3
InChIKeyIYAXJYSPCWFEFJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.59
Rot. Bonds10

About 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate

3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate (PubChem CID 90225057) has the molecular formula C12H21F3O5Si and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Name3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate
PubChem CID90225057
Molecular FormulaC12H21F3O5Si
Molecular Weight330.38 g/mol
Exact Mass330.11
IUPAC Name3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate
SMILESCCO[Si](C)(CCCOC(=O)CC(=O)C(F)(F)F)OCC
InChIInChI=1S/C12H21F3O5Si/c1-4-19-21(3,20-5-2)8-6-7-18-11(17)9-10(16)12(13,14)15/h4-9H2,1-3H3
InChIKeyIYAXJYSPCWFEFJ-UHFFFAOYSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate (CID 90225057) is 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate is CCO[Si](C)(CCCOC(=O)CC(=O)C(F)(F)F)OCC.
What is the InChIKey of 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is IYAXJYSPCWFEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O5Si/c1-4-19-21(3,20-5-2)8-6-7-18-11(17)9-10(16)12(13,14)15/h4-9H2,1-3H3.
What are the key properties of 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate?
3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 330.38 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxy(methyl)silyl]propyl 4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 90225057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).