tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane

C17H29IOSi — CID 11761261

IUPACtert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
SMILESC=C(I)CCC1(CO[Si](C)(C)C(C)(C)C)C=CCC=C1
InChIInChI=1S/C17H29IOSi/c1-15(18)10-13-17(11-8-7-9-12-17)14-19-20(5,6)16(2,3)4/h8-9,11-12H,1,7,10,13-14H2,2-6H3
InChIKeyCRPAYHDDPRVALK-UHFFFAOYSA-N
MW404.41 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane

tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane (PubChem CID 11761261) has the molecular formula C17H29IOSi and a molecular weight of 404.41 g/mol. Its IUPAC name is tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
PubChem CID11761261
Molecular FormulaC17H29IOSi
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Nametert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
SMILESC=C(I)CCC1(CO[Si](C)(C)C(C)(C)C)C=CCC=C1
InChIInChI=1S/C17H29IOSi/c1-15(18)10-13-17(11-8-7-9-12-17)14-19-20(5,6)16(2,3)4/h8-9,11-12H,1,7,10,13-14H2,2-6H3
InChIKeyCRPAYHDDPRVALK-UHFFFAOYSA-N
XLogP6.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 56.24
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane (CID 11761261) is tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane is C=C(I)CCC1(CO[Si](C)(C)C(C)(C)C)C=CCC=C1.
What is the InChIKey of tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The InChIKey is CRPAYHDDPRVALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IOSi/c1-15(18)10-13-17(11-8-7-9-12-17)14-19-20(5,6)16(2,3)4/h8-9,11-12H,1,7,10,13-14H2,2-6H3.
What are the key properties of tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane has a molecular weight of 404.41 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 11761261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).