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

C17H18O3 — CID 3076493

IUPAC4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(C4CCC4)(CO2)CO3)cc1
InChIInChI=1S/C17H18O3/c1-2-13-6-8-15(9-7-13)17-18-10-16(11-19-17,12-20-17)14-4-3-5-14/h1,6-9,14H,3-5,10-12H2
InChIKeyDOSGTKQQXWGPJI-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.64
Rot. Bonds2

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

4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3076493) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3076493
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(C4CCC4)(CO2)CO3)cc1
InChIInChI=1S/C17H18O3/c1-2-13-6-8-15(9-7-13)17-18-10-16(11-19-17,12-20-17)14-4-3-5-14/h1,6-9,14H,3-5,10-12H2
InChIKeyDOSGTKQQXWGPJI-UHFFFAOYSA-N
XLogP2.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.64
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-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3076493) is 4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(C4CCC4)(CO2)CO3)cc1.
What is the InChIKey of 4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is DOSGTKQQXWGPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-2-13-6-8-15(9-7-13)17-18-10-16(11-19-17,12-20-17)14-4-3-5-14/h1,6-9,14H,3-5,10-12H2.
What are the key properties of 4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 270.33 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3076493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).