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

C18H22O3 — CID 3065694

IUPAC1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(CCCCC)(CO2)CO3)cc1
InChIInChI=1S/C18H22O3/c1-3-5-6-11-17-12-19-18(20-13-17,21-14-17)16-9-7-15(4-2)8-10-16/h2,7-10H,3,5-6,11-14H2,1H3
InChIKeyMCVGRCRCHYKXQU-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.42
Rot. Bonds5

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

1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 3065694) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID3065694
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESC#Cc1ccc(C23OCC(CCCCC)(CO2)CO3)cc1
InChIInChI=1S/C18H22O3/c1-3-5-6-11-17-12-19-18(20-13-17,21-14-17)16-9-7-15(4-2)8-10-16/h2,7-10H,3,5-6,11-14H2,1H3
InChIKeyMCVGRCRCHYKXQU-UHFFFAOYSA-N
XLogP3.42
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 3065694) is 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is C#Cc1ccc(C23OCC(CCCCC)(CO2)CO3)cc1.
What is the InChIKey of 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is MCVGRCRCHYKXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-5-6-11-17-12-19-18(20-13-17,21-14-17)16-9-7-15(4-2)8-10-16/h2,7-10H,3,5-6,11-14H2,1H3.
What are the key properties of 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 286.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 3065694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).