tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane

C23H43IO2Si2 — CID 122400653

IUPACtert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane
SMILESCC[C@@H](/C=C/C#CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43IO2Si2/c1-12-20(25-27(8,9)22(2,3)4)16-14-13-15-17-21(18-19-24)26-28(10,11)23(5,6)7/h14,16,18-21H,12,17H2,1-11H3/b16-14+,19-18+/t20-,21-/m0/s1
InChIKeyNKEIMVXNVPNSNP-FNFUUVTOSA-N
MW534.67 g/mol
LogP8.08
Rot. Bonds8

About tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane

tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane (PubChem CID 122400653) has the molecular formula C23H43IO2Si2 and a molecular weight of 534.67 g/mol. Its IUPAC name is tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane
PubChem CID122400653
Molecular FormulaC23H43IO2Si2
Molecular Weight534.67 g/mol
Exact Mass534.18
IUPAC Nametert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane
SMILESCC[C@@H](/C=C/C#CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H43IO2Si2/c1-12-20(25-27(8,9)22(2,3)4)16-14-13-15-17-21(18-19-24)26-28(10,11)23(5,6)7/h14,16,18-21H,12,17H2,1-11H3/b16-14+,19-18+/t20-,21-/m0/s1
InChIKeyNKEIMVXNVPNSNP-FNFUUVTOSA-N
XLogP8.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

tert-butyl-(1-iodooct-1-en-3-yloxy)-dimethylsilane
CID 53400857
tert-butyl-[(E,3S)-7-iodohept-4-en-3-yl]oxy-dimethylsilane
CID 87999521
tert-butyl-[(E)-1-iodo-7,7-dimethyloct-1-en-3-yl]oxy-dimethylsilane
CID 22768571
tert-butyl-[(1Z,3S)-1-iodo-6-methylhepta-1,6-dien-3-yl]oxy-dimethylsilane
CID 134898148
tert-butyl-dimethyl-[(E)-undec-3-en-5-yn-2-yl]oxysilane
CID 102072944
[1-(1-benzothiophen-2-yl)-4-iodobut-3-en-2-yl]oxy-tert-butyl-dimethylsilane
CID 91206884
tert-butyl-dimethyl-oct-5-yn-3-yloxysilane
CID 88749377
2-[tert-butyl(dimethyl)silyl]oxy-5-trimethylsilylpent-4-ynal
CID 58461604
ethyl (5S,8E,10E,12R)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]tetradeca-8,10-dien-6-ynoate
CID 58373585
11-[tert-butyl(dimethyl)silyl]oxytrideca-7,9-dien-6-one
CID 173373978
butan-2-yloxy-tert-butyl-dimethylsilane;methane
CID 158755840
tert-butyl-dimethyl-pentan-3-yloxysilane;molecular hydrogen
CID 175100098

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane (CID 122400653) is tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane is CC[C@@H](/C=C/C#CC[C@@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane?
The InChIKey is NKEIMVXNVPNSNP-FNFUUVTOSA-N. The full InChI is InChI=1S/C23H43IO2Si2/c1-12-20(25-27(8,9)22(2,3)4)16-14-13-15-17-21(18-19-24)26-28(10,11)23(5,6)7/h14,16,18-21H,12,17H2,1-11H3/b16-14+,19-18+/t20-,21-/m0/s1.
What are the key properties of tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane?
tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane has a molecular weight of 534.67 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,1S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-2-iodoethenyl]non-5-en-3-ynoxy]-dimethylsilane is sourced from PubChem (CID 122400653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).