[(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane

C21H39BrOSi — CID 134953040

IUPAC[(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC(CCC/C(C)=C/CC/C(C)=C/CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39BrOSi/c1-9-20(23-24(7,8)21(4,5)6)15-11-14-18(2)12-10-13-19(3)16-17-22/h9,12,16,20H,1,10-11,13-15,17H2,2-8H3/b18-12+,19-16+
InChIKeyXOMXNARZEYZURZ-WBLKYFKXSA-N
MW415.53 g/mol
LogP7.80
Rot. Bonds11

About [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane

[(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 134953040) has the molecular formula C21H39BrOSi and a molecular weight of 415.53 g/mol. Its IUPAC name is [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane
PubChem CID134953040
Molecular FormulaC21H39BrOSi
Molecular Weight415.53 g/mol
Exact Mass414.20
IUPAC Name[(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CC(CCC/C(C)=C/CC/C(C)=C/CBr)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39BrOSi/c1-9-20(23-24(7,8)21(4,5)6)15-11-14-18(2)12-10-13-19(3)16-17-22/h9,12,16,20H,1,10-11,13-15,17H2,2-8H3/b18-12+,19-16+
InChIKeyXOMXNARZEYZURZ-WBLKYFKXSA-N
XLogP7.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane (CID 134953040) is [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane is C=CC(CCC/C(C)=C/CC/C(C)=C/CBr)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is XOMXNARZEYZURZ-WBLKYFKXSA-N. The full InChI is InChI=1S/C21H39BrOSi/c1-9-20(23-24(7,8)21(4,5)6)15-11-14-18(2)12-10-13-19(3)16-17-22/h9,12,16,20H,1,10-11,13-15,17H2,2-8H3/b18-12+,19-16+.
What are the key properties of [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane?
[(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 415.53 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(7E,11E)-13-bromo-7,11-dimethyltrideca-1,7,11-trien-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 134953040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).