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

C17H18O3 — CID 3076499

IUPAC1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(C4(C)CC4)(CO2)CO3)cc1
InChIInChI=1S/C17H18O3/c1-3-13-4-6-14(7-5-13)17-18-10-16(11-19-17,12-20-17)15(2)8-9-15/h1,4-7H,8-12H2,2H3
InChIKeyFEQNERJCBFNLSQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.64
Rot. Bonds2

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

1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3076499) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3076499
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(C4(C)CC4)(CO2)CO3)cc1
InChIInChI=1S/C17H18O3/c1-3-13-4-6-14(7-5-13)17-18-10-16(11-19-17,12-20-17)15(2)8-9-15/h1,4-7H,8-12H2,2H3
InChIKeyFEQNERJCBFNLSQ-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 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane (CID 3076499) is 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(C4(C)CC4)(CO2)CO3)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is FEQNERJCBFNLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-13-4-6-14(7-5-13)17-18-10-16(11-19-17,12-20-17)15(2)8-9-15/h1,4-7H,8-12H2,2H3.
What are the key properties of 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-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 1-(4-ethynylphenyl)-4-(1-methylcyclopropyl)-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3076499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).