tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane

C17H29IOSi — CID 101343228

IUPACtert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane
SMILESCC1=C(O[Si](C)(C)C(C)(C)C)CCCC1C(C)C#CI
InChIInChI=1S/C17H29IOSi/c1-13(11-12-18)15-9-8-10-16(14(15)2)19-20(6,7)17(3,4)5/h13,15H,8-10H2,1-7H3
InChIKeyRWOGWKAWJHOBDD-UHFFFAOYSA-N
MW404.41 g/mol
LogP6.11
Rot. Bonds3

About tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane

tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane (PubChem CID 101343228) has the molecular formula C17H29IOSi and a molecular weight of 404.41 g/mol. Its IUPAC name is tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane
PubChem CID101343228
Molecular FormulaC17H29IOSi
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Nametert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane
SMILESCC1=C(O[Si](C)(C)C(C)(C)C)CCCC1C(C)C#CI
InChIInChI=1S/C17H29IOSi/c1-13(11-12-18)15-9-8-10-16(14(15)2)19-20(6,7)17(3,4)5/h13,15H,8-10H2,1-7H3
InChIKeyRWOGWKAWJHOBDD-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane (CID 101343228) is tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane is CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1C(C)C#CI.
What is the InChIKey of tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane?
The InChIKey is RWOGWKAWJHOBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IOSi/c1-13(11-12-18)15-9-8-10-16(14(15)2)19-20(6,7)17(3,4)5/h13,15H,8-10H2,1-7H3.
What are the key properties of tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane?
tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane has a molecular weight of 404.41 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(4-iodobut-3-yn-2-yl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 101343228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).