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

C17H20O3 — CID 3065693

IUPAC1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(CC(C)C)(CO2)CO3)cc1
InChIInChI=1S/C17H20O3/c1-4-14-5-7-15(8-6-14)17-18-10-16(11-19-17,12-20-17)9-13(2)3/h1,5-8,13H,9-12H2,2-3H3
InChIKeyQQUNPCYIIJOMGX-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.89
Rot. Bonds3

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

1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3065693) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3065693
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(CC(C)C)(CO2)CO3)cc1
InChIInChI=1S/C17H20O3/c1-4-14-5-7-15(8-6-14)17-18-10-16(11-19-17,12-20-17)9-13(2)3/h1,5-8,13H,9-12H2,2-3H3
InChIKeyQQUNPCYIIJOMGX-UHFFFAOYSA-N
XLogP2.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.89
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 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3065693) is 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(CC(C)C)(CO2)CO3)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is QQUNPCYIIJOMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-4-14-5-7-15(8-6-14)17-18-10-16(11-19-17,12-20-17)9-13(2)3/h1,5-8,13H,9-12H2,2-3H3.
What are the key properties of 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 272.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-4-(2-methylpropyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3065693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).