2-(3-triethoxysilylpropoxy)ethyl dodecanoate

C23H48O6Si — CID 121233888

IUPAC2-(3-triethoxysilylpropoxy)ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCOCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C23H48O6Si/c1-5-9-10-11-12-13-14-15-16-18-23(24)26-21-20-25-19-17-22-30(27-6-2,28-7-3)29-8-4/h5-22H2,1-4H3
InChIKeyIIHYFKDTIZFKNT-UHFFFAOYSA-N
MW448.72 g/mol
LogP5.91
Rot. Bonds23

About 2-(3-triethoxysilylpropoxy)ethyl dodecanoate

2-(3-triethoxysilylpropoxy)ethyl dodecanoate (PubChem CID 121233888) has the molecular formula C23H48O6Si and a molecular weight of 448.72 g/mol. Its IUPAC name is 2-(3-triethoxysilylpropoxy)ethyl dodecanoate.

Molecular Properties

Compound Name2-(3-triethoxysilylpropoxy)ethyl dodecanoate
PubChem CID121233888
Molecular FormulaC23H48O6Si
Molecular Weight448.72 g/mol
Exact Mass448.32
IUPAC Name2-(3-triethoxysilylpropoxy)ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCOCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C23H48O6Si/c1-5-9-10-11-12-13-14-15-16-18-23(24)26-21-20-25-19-17-22-30(27-6-2,28-7-3)29-8-4/h5-22H2,1-4H3
InChIKeyIIHYFKDTIZFKNT-UHFFFAOYSA-N
XLogP5.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-triethoxysilylpropoxy)ethyl dodecanoate?
The IUPAC name of 2-(3-triethoxysilylpropoxy)ethyl dodecanoate (CID 121233888) is 2-(3-triethoxysilylpropoxy)ethyl dodecanoate.
What is the SMILES notation for 2-(3-triethoxysilylpropoxy)ethyl dodecanoate?
The canonical SMILES for 2-(3-triethoxysilylpropoxy)ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCOCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of 2-(3-triethoxysilylpropoxy)ethyl dodecanoate?
The InChIKey is IIHYFKDTIZFKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O6Si/c1-5-9-10-11-12-13-14-15-16-18-23(24)26-21-20-25-19-17-22-30(27-6-2,28-7-3)29-8-4/h5-22H2,1-4H3.
What are the key properties of 2-(3-triethoxysilylpropoxy)ethyl dodecanoate?
2-(3-triethoxysilylpropoxy)ethyl dodecanoate has a molecular weight of 448.72 g/mol, XLogP of 5.91, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-triethoxysilylpropoxy)ethyl dodecanoate is sourced from PubChem (CID 121233888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).