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

C17H20O3 — CID 3065692

IUPAC4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(CCCC)(CO2)CO3)cc1
InChIInChI=1S/C17H20O3/c1-3-5-10-16-11-18-17(19-12-16,20-13-16)15-8-6-14(4-2)7-9-15/h2,6-9H,3,5,10-13H2,1H3
InChIKeyYAJGDRQWUSLQAJ-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.03
Rot. Bonds4

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

4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3065692) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3065692
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(CCCC)(CO2)CO3)cc1
InChIInChI=1S/C17H20O3/c1-3-5-10-16-11-18-17(19-12-16,20-13-16)15-8-6-14(4-2)7-9-15/h2,6-9H,3,5,10-13H2,1H3
InChIKeyYAJGDRQWUSLQAJ-UHFFFAOYSA-N
XLogP3.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.03
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-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3065692) is 4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(CCCC)(CO2)CO3)cc1.
What is the InChIKey of 4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is YAJGDRQWUSLQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-5-10-16-11-18-17(19-12-16,20-13-16)15-8-6-14(4-2)7-9-15/h2,6-9H,3,5,10-13H2,1H3.
What are the key properties of 4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 272.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3065692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).