tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane

C21H36OSi — CID 15321749

IUPACtert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane
SMILESC#CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC=C
InChIInChI=1S/C21H36OSi/c1-10-12-13-14-15-16-17-19(21(6,7)18-11-2)22-23(8,9)20(3,4)5/h1,11,19H,2,12-15,18H2,3-9H3
InChIKeyJQXPINQCSDLTOR-UHFFFAOYSA-N
MW332.60 g/mol
LogP6.18
Rot. Bonds8

About tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane

tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane (PubChem CID 15321749) has the molecular formula C21H36OSi and a molecular weight of 332.60 g/mol. Its IUPAC name is tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane
PubChem CID15321749
Molecular FormulaC21H36OSi
Molecular Weight332.60 g/mol
Exact Mass332.25
IUPAC Nametert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane
SMILESC#CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC=C
InChIInChI=1S/C21H36OSi/c1-10-12-13-14-15-16-17-19(21(6,7)18-11-2)22-23(8,9)20(3,4)5/h1,11,19H,2,12-15,18H2,3-9H3
InChIKeyJQXPINQCSDLTOR-UHFFFAOYSA-N
XLogP6.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane?
The IUPAC name of tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane (CID 15321749) is tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane.
What is the SMILES notation for tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane?
The canonical SMILES for tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane is C#CCCCCC#CC(O[Si](C)(C)C(C)(C)C)C(C)(C)CC=C.
What is the InChIKey of tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane?
The InChIKey is JQXPINQCSDLTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36OSi/c1-10-12-13-14-15-16-17-19(21(6,7)18-11-2)22-23(8,9)20(3,4)5/h1,11,19H,2,12-15,18H2,3-9H3.
What are the key properties of tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane?
tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane has a molecular weight of 332.60 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(4,4-dimethyltridec-1-en-6,12-diyn-5-yloxy)-dimethylsilane is sourced from PubChem (CID 15321749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).