1-triethoxysilylpropyl 3-oxobutanoate

C13H26O6Si — CID 22186349

IUPAC1-triethoxysilylpropyl 3-oxobutanoate
SMILESCCO[Si](OCC)(OCC)C(CC)OC(=O)CC(C)=O
InChIInChI=1S/C13H26O6Si/c1-6-13(19-12(15)10-11(5)14)20(16-7-2,17-8-3)18-9-4/h13H,6-10H2,1-5H3
InChIKeyKMYZBZSLZXIGCO-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.87
Rot. Bonds11

About 1-triethoxysilylpropyl 3-oxobutanoate

1-triethoxysilylpropyl 3-oxobutanoate (PubChem CID 22186349) has the molecular formula C13H26O6Si and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-triethoxysilylpropyl 3-oxobutanoate.

Molecular Properties

Compound Name1-triethoxysilylpropyl 3-oxobutanoate
PubChem CID22186349
Molecular FormulaC13H26O6Si
Molecular Weight306.43 g/mol
Exact Mass306.15
IUPAC Name1-triethoxysilylpropyl 3-oxobutanoate
SMILESCCO[Si](OCC)(OCC)C(CC)OC(=O)CC(C)=O
InChIInChI=1S/C13H26O6Si/c1-6-13(19-12(15)10-11(5)14)20(16-7-2,17-8-3)18-9-4/h13H,6-10H2,1-5H3
InChIKeyKMYZBZSLZXIGCO-UHFFFAOYSA-N
XLogP1.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-triethoxysilylpropyl 3-oxobutanoate?
The IUPAC name of 1-triethoxysilylpropyl 3-oxobutanoate (CID 22186349) is 1-triethoxysilylpropyl 3-oxobutanoate.
What is the SMILES notation for 1-triethoxysilylpropyl 3-oxobutanoate?
The canonical SMILES for 1-triethoxysilylpropyl 3-oxobutanoate is CCO[Si](OCC)(OCC)C(CC)OC(=O)CC(C)=O.
What is the InChIKey of 1-triethoxysilylpropyl 3-oxobutanoate?
The InChIKey is KMYZBZSLZXIGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O6Si/c1-6-13(19-12(15)10-11(5)14)20(16-7-2,17-8-3)18-9-4/h13H,6-10H2,1-5H3.
What are the key properties of 1-triethoxysilylpropyl 3-oxobutanoate?
1-triethoxysilylpropyl 3-oxobutanoate has a molecular weight of 306.43 g/mol, XLogP of 1.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-triethoxysilylpropyl 3-oxobutanoate is sourced from PubChem (CID 22186349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).