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

C19H24O3Si — CID 3075947

IUPACtrimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
SMILESC=CCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C19H24O3Si/c1-5-11-18-13-20-19(21-14-18,22-15-18)17-8-6-16(7-9-17)10-12-23(2,3)4/h5-9H,1,11,13-15H2,2-4H3
InChIKeyGQQMIUZDBULYCQ-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.67
Rot. Bonds3

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

trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane (PubChem CID 3075947) has the molecular formula C19H24O3Si and a molecular weight of 328.48 g/mol. Its IUPAC name is trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane.

Molecular Properties

Compound Nametrimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
PubChem CID3075947
Molecular FormulaC19H24O3Si
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Nametrimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane
SMILESC=CCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2
InChIInChI=1S/C19H24O3Si/c1-5-11-18-13-20-19(21-14-18,22-15-18)17-8-6-16(7-9-17)10-12-23(2,3)4/h5-9H,1,11,13-15H2,2-4H3
InChIKeyGQQMIUZDBULYCQ-UHFFFAOYSA-N
XLogP3.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The IUPAC name of trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane (CID 3075947) is trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane.
What is the SMILES notation for trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The canonical SMILES for trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane is C=CCC12COC(c3ccc(C#C[Si](C)(C)C)cc3)(OC1)OC2.
What is the InChIKey of trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
The InChIKey is GQQMIUZDBULYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3Si/c1-5-11-18-13-20-19(21-14-18,22-15-18)17-8-6-16(7-9-17)10-12-23(2,3)4/h5-9H,1,11,13-15H2,2-4H3.
What are the key properties of trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane?
trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane has a molecular weight of 328.48 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-(4-prop-2-enyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)phenyl]ethynyl]silane is sourced from PubChem (CID 3075947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).