2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane

C20H28O3Si — CID 3065689

IUPAC2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane
SMILESCCCCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C20H28O3Si/c1-5-6-12-19-14-21-20(22-15-19,23-16-19)18-9-7-17(8-10-18)11-13-24(2,3)4/h7-10H,5-6,12,14-16H2,1-4H3
InChIKeyKCDKPDPNGLWGNF-UHFFFAOYSA-N
MW344.53 g/mol
LogP4.28
Rot. Bonds4

About 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane

2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane (PubChem CID 3065689) has the molecular formula C20H28O3Si and a molecular weight of 344.53 g/mol. Its IUPAC name is 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane
PubChem CID3065689
Molecular FormulaC20H28O3Si
Molecular Weight344.53 g/mol
Exact Mass344.18
IUPAC Name2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane
SMILESCCCCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C20H28O3Si/c1-5-6-12-19-14-21-20(22-15-19,23-16-19)18-9-7-17(8-10-18)11-13-24(2,3)4/h7-10H,5-6,12,14-16H2,1-4H3
InChIKeyKCDKPDPNGLWGNF-UHFFFAOYSA-N
XLogP4.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane (CID 3065689) is 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane is CCCCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2.
What is the InChIKey of 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane?
The InChIKey is KCDKPDPNGLWGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3Si/c1-5-6-12-19-14-21-20(22-15-19,23-16-19)18-9-7-17(8-10-18)11-13-24(2,3)4/h7-10H,5-6,12,14-16H2,1-4H3.
What are the key properties of 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane?
2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane has a molecular weight of 344.53 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl-trimethylsilane is sourced from PubChem (CID 3065689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).