4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane

C18H22O3 — CID 3065695

IUPAC4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(CC(C)(C)C)(CO2)CO3)cc1
InChIInChI=1S/C18H22O3/c1-5-14-6-8-15(9-7-14)18-19-11-17(12-20-18,13-21-18)10-16(2,3)4/h1,6-9H,10-13H2,2-4H3
InChIKeyVXQAPGCBJDOBGN-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.28
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane

4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3065695) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3065695
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(CC(C)(C)C)(CO2)CO3)cc1
InChIInChI=1S/C18H22O3/c1-5-14-6-8-15(9-7-14)18-19-11-17(12-20-18,13-21-18)10-16(2,3)4/h1,6-9H,10-13H2,2-4H3
InChIKeyVXQAPGCBJDOBGN-UHFFFAOYSA-N
XLogP3.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3065695) is 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(CC(C)(C)C)(CO2)CO3)cc1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is VXQAPGCBJDOBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-5-14-6-8-15(9-7-14)18-19-11-17(12-20-18,13-21-18)10-16(2,3)4/h1,6-9H,10-13H2,2-4H3.
What are the key properties of 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 286.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3065695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).