2-trimethylsilylethyl 3-oxobutanoate

C9H18O3Si — CID 11481114

IUPAC2-trimethylsilylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C9H18O3Si/c1-8(10)7-9(11)12-5-6-13(2,3)4/h5-7H2,1-4H3
InChIKeyBGPUVBDAKXSMKJ-UHFFFAOYSA-N
MW202.33 g/mol
LogP1.85
Rot. Bonds5

About 2-trimethylsilylethyl 3-oxobutanoate

2-trimethylsilylethyl 3-oxobutanoate (PubChem CID 11481114) has the molecular formula C9H18O3Si and a molecular weight of 202.33 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-oxobutanoate
PubChem CID11481114
Molecular FormulaC9H18O3Si
Molecular Weight202.33 g/mol
Exact Mass202.10
IUPAC Name2-trimethylsilylethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC[Si](C)(C)C
InChIInChI=1S/C9H18O3Si/c1-8(10)7-9(11)12-5-6-13(2,3)4/h5-7H2,1-4H3
InChIKeyBGPUVBDAKXSMKJ-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-trimethylsilylethyl 3-oxobutanoate?
The IUPAC name of 2-trimethylsilylethyl 3-oxobutanoate (CID 11481114) is 2-trimethylsilylethyl 3-oxobutanoate.
What is the SMILES notation for 2-trimethylsilylethyl 3-oxobutanoate?
The canonical SMILES for 2-trimethylsilylethyl 3-oxobutanoate is CC(=O)CC(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 3-oxobutanoate?
The InChIKey is BGPUVBDAKXSMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3Si/c1-8(10)7-9(11)12-5-6-13(2,3)4/h5-7H2,1-4H3.
What are the key properties of 2-trimethylsilylethyl 3-oxobutanoate?
2-trimethylsilylethyl 3-oxobutanoate has a molecular weight of 202.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-oxobutanoate is sourced from PubChem (CID 11481114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).