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

C16H16O3 — CID 3076495

IUPAC4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(C4CC4)(CO2)CO3)cc1
InChIInChI=1S/C16H16O3/c1-2-12-3-5-14(6-4-12)16-17-9-15(10-18-16,11-19-16)13-7-8-13/h1,3-6,13H,7-11H2
InChIKeyNOAIQTBLUUNEGS-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.25
Rot. Bonds2

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

4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3076495) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3076495
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(C4CC4)(CO2)CO3)cc1
InChIInChI=1S/C16H16O3/c1-2-12-3-5-14(6-4-12)16-17-9-15(10-18-16,11-19-16)13-7-8-13/h1,3-6,13H,7-11H2
InChIKeyNOAIQTBLUUNEGS-UHFFFAOYSA-N
XLogP2.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.25
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-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3076495) is 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(C4CC4)(CO2)CO3)cc1.
What is the InChIKey of 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is NOAIQTBLUUNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-2-12-3-5-14(6-4-12)16-17-9-15(10-18-16,11-19-16)13-7-8-13/h1,3-6,13H,7-11H2.
What are the key properties of 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane?
4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 256.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-(4-ethynylphenyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3076495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).