tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane

C16H27IOSi — CID 101219354

IUPACtert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane
SMILESCC1=C(O[Si](C)(C)C(C)(C)C)CCCC1CC#CI
InChIInChI=1S/C16H27IOSi/c1-13-14(10-8-12-17)9-7-11-15(13)18-19(5,6)16(2,3)4/h14H,7,9-11H2,1-6H3
InChIKeyBIVUPKJFSXPJPB-UHFFFAOYSA-N
MW390.38 g/mol
LogP5.87
Rot. Bonds3

About tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane

tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane (PubChem CID 101219354) has the molecular formula C16H27IOSi and a molecular weight of 390.38 g/mol. Its IUPAC name is tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane
PubChem CID101219354
Molecular FormulaC16H27IOSi
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Nametert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane
SMILESCC1=C(O[Si](C)(C)C(C)(C)C)CCCC1CC#CI
InChIInChI=1S/C16H27IOSi/c1-13-14(10-8-12-17)9-7-11-15(13)18-19(5,6)16(2,3)4/h14H,7,9-11H2,1-6H3
InChIKeyBIVUPKJFSXPJPB-UHFFFAOYSA-N
XLogP5.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 55.87
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-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane (CID 101219354) is tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane is CC1=C(O[Si](C)(C)C(C)(C)C)CCCC1CC#CI.
What is the InChIKey of tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane?
The InChIKey is BIVUPKJFSXPJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27IOSi/c1-13-14(10-8-12-17)9-7-11-15(13)18-19(5,6)16(2,3)4/h14H,7,9-11H2,1-6H3.
What are the key properties of tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane?
tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane has a molecular weight of 390.38 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(3-iodoprop-2-ynyl)-2-methylcyclohexen-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 101219354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).