tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane

C22H38OSi — CID 154712103

IUPACtert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane
SMILESCC[C@@](C)(/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C)C1C=CC=CC=C1
InChIInChI=1S/C22H38OSi/c1-9-22(6,20-14-12-10-11-13-15-20)17-16-19(2)18-23-24(7,8)21(3,4)5/h10-17,19-20H,9,18H2,1-8H3/b17-16+/t19-,22-/m0/s1
InChIKeyWRDSMSAZOMHDPI-VXYMMBQASA-N
MW346.63 g/mol
LogP6.92
Rot. Bonds7

About tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane

tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane (PubChem CID 154712103) has the molecular formula C22H38OSi and a molecular weight of 346.63 g/mol. Its IUPAC name is tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane
PubChem CID154712103
Molecular FormulaC22H38OSi
Molecular Weight346.63 g/mol
Exact Mass346.27
IUPAC Nametert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane
SMILESCC[C@@](C)(/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C)C1C=CC=CC=C1
InChIInChI=1S/C22H38OSi/c1-9-22(6,20-14-12-10-11-13-15-20)17-16-19(2)18-23-24(7,8)21(3,4)5/h10-17,19-20H,9,18H2,1-8H3/b17-16+/t19-,22-/m0/s1
InChIKeyWRDSMSAZOMHDPI-VXYMMBQASA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.63
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane with MolForge

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Related Compounds

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ethyl (E,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-2-enoate
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tert-butyl (1S,2S,3R)-2-[(E,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbut-1-enyl]-3-methylcyclopropane-1-carboxylate
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tert-butyl-dimethyl-[(2S)-2-methylbutoxy]silane
CID 133082116
tert-butyl-(2-ethylbut-3-enoxy)-dimethylsilane
CID 86646162
tert-butyl-[(2S,3S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethenyl-3,4-dimethylhept-6-enoxy]-dimethylsilane
CID 11102001
tert-butyl-[(2S)-2-fluoropropoxy]-dimethylsilane
CID 141238974
1-[tert-butyl(dimethyl)silyl]oxypropan-2-ol
CID 13175134
tert-butyl-[3-[(2R,3R)-3-ethenyloxiran-2-yl]-2-methylpropoxy]-dimethylsilane
CID 54455655

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane (CID 154712103) is tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane is CC[C@@](C)(/C=C/[C@H](C)CO[Si](C)(C)C(C)(C)C)C1C=CC=CC=C1.
What is the InChIKey of tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane?
The InChIKey is WRDSMSAZOMHDPI-VXYMMBQASA-N. The full InChI is InChI=1S/C22H38OSi/c1-9-22(6,20-14-12-10-11-13-15-20)17-16-19(2)18-23-24(7,8)21(3,4)5/h10-17,19-20H,9,18H2,1-8H3/b17-16+/t19-,22-/m0/s1.
What are the key properties of tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane?
tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane has a molecular weight of 346.63 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S,5S)-5-cyclohepta-2,4,6-trien-1-yl-2,5-dimethylhept-3-enoxy]-dimethylsilane is sourced from PubChem (CID 154712103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).