methyl 3-oxo-2-(trimethylsilylmethyl)butanoate

C9H18O3Si — CID 12607714

IUPACmethyl 3-oxo-2-(trimethylsilylmethyl)butanoate
SMILESCOC(=O)C(C[Si](C)(C)C)C(C)=O
InChIInChI=1S/C9H18O3Si/c1-7(10)8(9(11)12-2)6-13(3,4)5/h8H,6H2,1-5H3
InChIKeyROQRVKQQYDXGMS-UHFFFAOYSA-N
MW202.33 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-oxo-2-(trimethylsilylmethyl)butanoate

methyl 3-oxo-2-(trimethylsilylmethyl)butanoate (PubChem CID 12607714) has the molecular formula C9H18O3Si and a molecular weight of 202.33 g/mol. Its IUPAC name is methyl 3-oxo-2-(trimethylsilylmethyl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(trimethylsilylmethyl)butanoate
PubChem CID12607714
Molecular FormulaC9H18O3Si
Molecular Weight202.33 g/mol
Exact Mass202.10
IUPAC Namemethyl 3-oxo-2-(trimethylsilylmethyl)butanoate
SMILESCOC(=O)C(C[Si](C)(C)C)C(C)=O
InChIInChI=1S/C9H18O3Si/c1-7(10)8(9(11)12-2)6-13(3,4)5/h8H,6H2,1-5H3
InChIKeyROQRVKQQYDXGMS-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 51.70
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 methyl 3-oxo-2-(trimethylsilylmethyl)butanoate?
The IUPAC name of methyl 3-oxo-2-(trimethylsilylmethyl)butanoate (CID 12607714) is methyl 3-oxo-2-(trimethylsilylmethyl)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(trimethylsilylmethyl)butanoate?
The canonical SMILES for methyl 3-oxo-2-(trimethylsilylmethyl)butanoate is COC(=O)C(C[Si](C)(C)C)C(C)=O.
What is the InChIKey of methyl 3-oxo-2-(trimethylsilylmethyl)butanoate?
The InChIKey is ROQRVKQQYDXGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3Si/c1-7(10)8(9(11)12-2)6-13(3,4)5/h8H,6H2,1-5H3.
What are the key properties of methyl 3-oxo-2-(trimethylsilylmethyl)butanoate?
methyl 3-oxo-2-(trimethylsilylmethyl)butanoate has a molecular weight of 202.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(trimethylsilylmethyl)butanoate is sourced from PubChem (CID 12607714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).