tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane

C25H44O3Si — CID 15726381

IUPACtert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
SMILESC#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O3Si/c1-9-23(28-29(7,8)25(4,5)6)17-16-21(2)13-12-14-22(3)18-20-27-24-15-10-11-19-26-24/h1,13,18,23-24H,10-12,14-17,19-20H2,2-8H3/b21-13+,22-18+
InChIKeyXSMCHTOIWUOWRD-UWKFFLMPSA-N
MW420.71 g/mol
LogP7.01
Rot. Bonds11

About tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane

tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane (PubChem CID 15726381) has the molecular formula C25H44O3Si and a molecular weight of 420.71 g/mol. Its IUPAC name is tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
PubChem CID15726381
Molecular FormulaC25H44O3Si
Molecular Weight420.71 g/mol
Exact Mass420.31
IUPAC Nametert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
SMILESC#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O3Si/c1-9-23(28-29(7,8)25(4,5)6)17-16-21(2)13-12-14-22(3)18-20-27-24-15-10-11-19-26-24/h1,13,18,23-24H,10-12,14-17,19-20H2,2-8H3/b21-13+,22-18+
InChIKeyXSMCHTOIWUOWRD-UWKFFLMPSA-N
XLogP7.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.71
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[(E,2S)-2-methoxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-3-ynoxy]-dimethylsilane
CID 11210861
tert-butyl-dimethyl-[(6E,10E)-3,7,11-trimethyl-14-(oxan-2-yloxy)tetradeca-6,10-dien-1-yn-3-yl]oxysilane
CID 12000505
tert-butyl-[(E,2R)-2-methoxy-6-methyl-7-(oxan-2-yloxy)hept-5-en-3-ynoxy]-dimethylsilane
CID 134866404
2,2-Dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-5,6-dihydrooxasiline
CID 134976992
2,2-dimethyl-3-[3-(oxan-2-yloxymethyl)but-3-en-1-ynyl]-6,7-dihydro-5H-oxasilepine
CID 134976993
triethyl-[(2E)-1-[3-(oxan-2-yloxy)prop-1-ynyl]-3-triethylsilylhexa-2,5-dienoxy]silane
CID 135066673
hydroxy-[(E)-1-(oxan-2-yloxy)oct-2-en-2-yl]-di(propan-2-yl)silane
CID 135076590
[(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-1-ynyl]-trimethylsilane
CID 138963665
tert-butyl-[(7E,11E)-7,11-dimethyl-13-(oxan-2-yloxy)trideca-7,11-dien-2-yn-4-yl]oxy-dimethylsilane
CID 15726383
tert-butyl-[(6E,10E)-1-diethoxyphosphoryl-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane
CID 15726389
(12E,16E)-9-[tert-butyl(dimethyl)silyl]oxy-12,16-dimethyl-18-(oxan-2-yloxy)octadeca-12,16-dien-7-yn-6-one
CID 15726393
[(E,3R,4S,10R)-3,10-dimethyl-9-methylidene-12-(oxan-2-yloxy)dodec-5-en-1-yn-4-yl]oxy-tri(propan-2-yl)silane
CID 25111730

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane (CID 15726381) is tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane is C#CC(CC/C(C)=C/CC/C(C)=C/COC1CCCCO1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane?
The InChIKey is XSMCHTOIWUOWRD-UWKFFLMPSA-N. The full InChI is InChI=1S/C25H44O3Si/c1-9-23(28-29(7,8)25(4,5)6)17-16-21(2)13-12-14-22(3)18-20-27-24-15-10-11-19-26-24/h1,13,18,23-24H,10-12,14-17,19-20H2,2-8H3/b21-13+,22-18+.
What are the key properties of tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane?
tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane has a molecular weight of 420.71 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6E,10E)-6,10-dimethyl-12-(oxan-2-yloxy)dodeca-6,10-dien-1-yn-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 15726381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).