3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate

C19H44O7Si4 — CID 91148247

IUPAC3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H44O7Si4/c1-11-18(20)19(21)23-16-12-14-22-15-13-17-30(24-27(2,3)4,25-28(5,6)7)26-29(8,9)10/h11-17H2,1-10H3
InChIKeyVONRQZHDLKTZSM-UHFFFAOYSA-N
MW496.90 g/mol
LogP4.80
Rot. Bonds16

About 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate

3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate (PubChem CID 91148247) has the molecular formula C19H44O7Si4 and a molecular weight of 496.90 g/mol. Its IUPAC name is 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate.

Molecular Properties

Compound Name3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate
PubChem CID91148247
Molecular FormulaC19H44O7Si4
Molecular Weight496.90 g/mol
Exact Mass496.22
IUPAC Name3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCCOCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H44O7Si4/c1-11-18(20)19(21)23-16-12-14-22-15-13-17-30(24-27(2,3)4,25-28(5,6)7)26-29(8,9)10/h11-17H2,1-10H3
InChIKeyVONRQZHDLKTZSM-UHFFFAOYSA-N
XLogP4.80
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.90
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate?
The IUPAC name of 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate (CID 91148247) is 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate.
What is the SMILES notation for 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate?
The canonical SMILES for 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate is CCC(=O)C(=O)OCCCOCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate?
The InChIKey is VONRQZHDLKTZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H44O7Si4/c1-11-18(20)19(21)23-16-12-14-22-15-13-17-30(24-27(2,3)4,25-28(5,6)7)26-29(8,9)10/h11-17H2,1-10H3.
What are the key properties of 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate?
3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate has a molecular weight of 496.90 g/mol, XLogP of 4.80, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tris(trimethylsilyloxy)silylpropoxy]propyl 2-oxobutanoate is sourced from PubChem (CID 91148247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).