6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate

C13H27IO5Si — CID 58280983

IUPAC6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate
SMILESCO[Si](CCCCCCOC(=O)C(C)(C)I)(OC)OC
InChIInChI=1S/C13H27IO5Si/c1-13(2,14)12(15)19-10-8-6-7-9-11-20(16-3,17-4)18-5/h6-11H2,1-5H3
InChIKeyWGUICAQSKRNORZ-UHFFFAOYSA-N
MW418.34 g/mol
LogP3.18
Rot. Bonds11

About 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate

6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate (PubChem CID 58280983) has the molecular formula C13H27IO5Si and a molecular weight of 418.34 g/mol. Its IUPAC name is 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Name6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate
PubChem CID58280983
Molecular FormulaC13H27IO5Si
Molecular Weight418.34 g/mol
Exact Mass418.07
IUPAC Name6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate
SMILESCO[Si](CCCCCCOC(=O)C(C)(C)I)(OC)OC
InChIInChI=1S/C13H27IO5Si/c1-13(2,14)12(15)19-10-8-6-7-9-11-20(16-3,17-4)18-5/h6-11H2,1-5H3
InChIKeyWGUICAQSKRNORZ-UHFFFAOYSA-N
XLogP3.18
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate?
The IUPAC name of 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate (CID 58280983) is 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate.
What is the SMILES notation for 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate?
The canonical SMILES for 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate is CO[Si](CCCCCCOC(=O)C(C)(C)I)(OC)OC.
What is the InChIKey of 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate?
The InChIKey is WGUICAQSKRNORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27IO5Si/c1-13(2,14)12(15)19-10-8-6-7-9-11-20(16-3,17-4)18-5/h6-11H2,1-5H3.
What are the key properties of 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate?
6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate has a molecular weight of 418.34 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-trimethoxysilylhexyl 2-iodo-2-methylpropanoate is sourced from PubChem (CID 58280983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).