tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane

C17H29IOSi — CID 10873143

IUPACtert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1(CC/C=C\I)C=CCC=C1
InChIInChI=1S/C17H29IOSi/c1-16(2,3)20(4,5)19-15-17(13-9-10-14-18)11-7-6-8-12-17/h7-8,10-12,14H,6,9,13,15H2,1-5H3/b14-10-
InChIKeyKZPMOAVOUUYPTP-UVTDQMKNSA-N
MW404.41 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane

tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane (PubChem CID 10873143) has the molecular formula C17H29IOSi and a molecular weight of 404.41 g/mol. Its IUPAC name is tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
PubChem CID10873143
Molecular FormulaC17H29IOSi
Molecular Weight404.41 g/mol
Exact Mass404.10
IUPAC Nametert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1(CC/C=C\I)C=CCC=C1
InChIInChI=1S/C17H29IOSi/c1-16(2,3)20(4,5)19-15-17(13-9-10-14-18)11-7-6-8-12-17/h7-8,10-12,14H,6,9,13,15H2,1-5H3/b14-10-
InChIKeyKZPMOAVOUUYPTP-UVTDQMKNSA-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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Related Compounds

Tert-butyl-[[1-(3-iodobut-3-enyl)cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
CID 11761261
Tert-butyl-[(1,5-dimethylcyclohexa-2,4-dien-1-yl)methoxy]-dimethylsilane
CID 101400087
tert-butyl-[(Z)-8-iodooct-5-enoxy]-dimethylsilane
CID 135043172
tert-butyl-[[1-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodopent-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
CID 135076183
tert-butyl-[(2S)-2-ethenyl-2,6-dimethylhept-5-enoxy]-dimethylsilane
CID 24823998
1-Bicyclo[2.2.1]hepta-2,5-dienylmethoxy-ethenyl-dimethylsilane
CID 69410251
tert-butyl-[(E)-4,4-dimethylhept-5-enoxy]-dimethylsilane
CID 174864981
tert-butyl-[(Z)-7-iodohept-5-enoxy]-dimethylsilane
CID 11451064
tert-butyl-[[1-[(E)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane
CID 14715885
tert-butyl-[(5E,9Z)-10-iododeca-5,9-dienoxy]-dimethylsilane
CID 100936880
[(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl]oxy-tri(propan-2-yl)silane
CID 101009001
tert-butyl-[(E)-7-iodohept-5-enoxy]-dimethylsilane
CID 101473056

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane (CID 10873143) is tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1(CC/C=C\I)C=CCC=C1.
What is the InChIKey of tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
The InChIKey is KZPMOAVOUUYPTP-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H29IOSi/c1-16(2,3)20(4,5)19-15-17(13-9-10-14-18)11-7-6-8-12-17/h7-8,10-12,14H,6,9,13,15H2,1-5H3/b14-10-.
What are the key properties of tert-butyl-[[1-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane?
tert-butyl-[[1-[(Z)-4-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-[(Z)-4-iodobut-3-enyl]cyclohexa-2,5-dien-1-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 10873143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).