ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate

C13H25F3O3Si — CID 156904132

IUPACethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate
SMILESCCOC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H25F3O3Si/c1-7-18-11(17)9-8-10(13(14,15)16)19-20(5,6)12(2,3)4/h10H,7-9H2,1-6H3
InChIKeyNMKLMDTUKFXIJK-UHFFFAOYSA-N
MW314.42 g/mol
LogP4.28
Rot. Bonds6

About ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate

ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate (PubChem CID 156904132) has the molecular formula C13H25F3O3Si and a molecular weight of 314.42 g/mol. Its IUPAC name is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate.

Molecular Properties

Compound Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate
PubChem CID156904132
Molecular FormulaC13H25F3O3Si
Molecular Weight314.42 g/mol
Exact Mass314.15
IUPAC Nameethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate
SMILESCCOC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H25F3O3Si/c1-7-18-11(17)9-8-10(13(14,15)16)19-20(5,6)12(2,3)4/h10H,7-9H2,1-6H3
InChIKeyNMKLMDTUKFXIJK-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate?
The IUPAC name of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate (CID 156904132) is ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate.
What is the SMILES notation for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate?
The canonical SMILES for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate is CCOC(=O)CCC(O[Si](C)(C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate?
The InChIKey is NMKLMDTUKFXIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3O3Si/c1-7-18-11(17)9-8-10(13(14,15)16)19-20(5,6)12(2,3)4/h10H,7-9H2,1-6H3.
What are the key properties of ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate?
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate has a molecular weight of 314.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoropentanoate is sourced from PubChem (CID 156904132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).