trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane

C21H30O3Si — CID 3065690

IUPACtrimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
SMILESCCCCCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C21H30O3Si/c1-5-6-7-13-20-15-22-21(23-16-20,24-17-20)19-10-8-18(9-11-19)12-14-25(2,3)4/h8-11H,5-7,13,15-17H2,1-4H3
InChIKeyGQOYBAHZFVZDEM-UHFFFAOYSA-N
MW358.55 g/mol
LogP4.67
Rot. Bonds5

About trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane

trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane (PubChem CID 3065690) has the molecular formula C21H30O3Si and a molecular weight of 358.55 g/mol. Its IUPAC name is trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
PubChem CID3065690
Molecular FormulaC21H30O3Si
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Nametrimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
SMILESCCCCCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C21H30O3Si/c1-5-6-7-13-20-15-22-21(23-16-20,24-17-20)19-10-8-18(9-11-19)12-14-25(2,3)4/h8-11H,5-7,13,15-17H2,1-4H3
InChIKeyGQOYBAHZFVZDEM-UHFFFAOYSA-N
XLogP4.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The IUPAC name of trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane (CID 3065690) is trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane.
What is the SMILES notation for trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The canonical SMILES for trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane is CCCCCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2.
What is the InChIKey of trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The InChIKey is GQOYBAHZFVZDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3Si/c1-5-6-7-13-20-15-22-21(23-16-20,24-17-20)19-10-8-18(9-11-19)12-14-25(2,3)4/h8-11H,5-7,13,15-17H2,1-4H3.
What are the key properties of trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane has a molecular weight of 358.55 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane is sourced from PubChem (CID 3065690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).