tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane

C29H54O2Si2 — CID 134865047

IUPACtert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane
SMILESC#C[C@H](CCC#CC(O[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)CC=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O2Si2/c1-16-22-29(12,13)27(31-33(23(3)4,24(5)6)25(7)8)21-19-18-20-26(17-2)30-32(14,15)28(9,10)11/h2,16,23-27H,1,18,20,22H2,3-15H3/t26-,27?/m1/s1
InChIKeyLZTARENYCWBJDF-AVJYQCBHSA-N
MW490.92 g/mol
LogP8.96
Rot. Bonds12

About tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane

tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane (PubChem CID 134865047) has the molecular formula C29H54O2Si2 and a molecular weight of 490.92 g/mol. Its IUPAC name is tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane
PubChem CID134865047
Molecular FormulaC29H54O2Si2
Molecular Weight490.92 g/mol
Exact Mass490.37
IUPAC Nametert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane
SMILESC#C[C@H](CCC#CC(O[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)CC=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H54O2Si2/c1-16-22-29(12,13)27(31-33(23(3)4,24(5)6)25(7)8)21-19-18-20-26(17-2)30-32(14,15)28(9,10)11/h2,16,23-27H,1,18,20,22H2,3-15H3/t26-,27?/m1/s1
InChIKeyLZTARENYCWBJDF-AVJYQCBHSA-N
XLogP8.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.92
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane (CID 134865047) is tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane is C#C[C@H](CCC#CC(O[Si](C(C)C)(C(C)C)C(C)C)C(C)(C)CC=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane?
The InChIKey is LZTARENYCWBJDF-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H54O2Si2/c1-16-22-29(12,13)27(31-33(23(3)4,24(5)6)25(7)8)21-19-18-20-26(17-2)30-32(14,15)28(9,10)11/h2,16,23-27H,1,18,20,22H2,3-15H3/t26-,27?/m1/s1.
What are the key properties of tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane?
tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane has a molecular weight of 490.92 g/mol, XLogP of 8.96, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S)-9,9-dimethyl-8-tri(propan-2-yl)silyloxydodec-11-en-1,6-diyn-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 134865047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).