tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane

C22H32O3Si — CID 3065686

IUPACtert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
SMILESCCCC12COC(c3ccc(C#C[Si](C)(C)C(C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C22H32O3Si/c1-7-13-21-15-23-22(24-16-21,25-17-21)19-10-8-18(9-11-19)12-14-26(5,6)20(2,3)4/h8-11H,7,13,15-17H2,1-6H3
InChIKeyQMAVQDSHUQZDGN-UHFFFAOYSA-N
MW372.58 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane

tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane (PubChem CID 3065686) has the molecular formula C22H32O3Si and a molecular weight of 372.58 g/mol. Its IUPAC name is tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
PubChem CID3065686
Molecular FormulaC22H32O3Si
Molecular Weight372.58 g/mol
Exact Mass372.21
IUPAC Nametert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
SMILESCCCC12COC(c3ccc(C#C[Si](C)(C)C(C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C22H32O3Si/c1-7-13-21-15-23-22(24-16-21,25-17-21)19-10-8-18(9-11-19)12-14-26(5,6)20(2,3)4/h8-11H,7,13,15-17H2,1-6H3
InChIKeyQMAVQDSHUQZDGN-UHFFFAOYSA-N
XLogP5.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 55.06
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 tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The IUPAC name of tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane (CID 3065686) is tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane.
What is the SMILES notation for tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The canonical SMILES for tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane is CCCC12COC(c3ccc(C#C[Si](C)(C)C(C)(C)C)cc3)(OC1)OC2.
What is the InChIKey of tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The InChIKey is QMAVQDSHUQZDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3Si/c1-7-13-21-15-23-22(24-16-21,25-17-21)19-10-8-18(9-11-19)12-14-26(5,6)20(2,3)4/h8-11H,7,13,15-17H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane has a molecular weight of 372.58 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[2-[4-(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane is sourced from PubChem (CID 3065686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).