1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

C17H23FO3 — CID 70810782

IUPAC1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12COC(c3ccc(C)c(F)c3)(OC1)OC2
InChIInChI=1S/C17H23FO3/c1-3-4-5-8-16-10-19-17(20-11-16,21-12-16)14-7-6-13(2)15(18)9-14/h6-7,9H,3-5,8,10-12H2,1-2H3
InChIKeyHZPKAFJGWMVKAG-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane

1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 70810782) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID70810782
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Name1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCCCC12COC(c3ccc(C)c(F)c3)(OC1)OC2
InChIInChI=1S/C17H23FO3/c1-3-4-5-8-16-10-19-17(20-11-16,21-12-16)14-7-6-13(2)15(18)9-14/h6-7,9H,3-5,8,10-12H2,1-2H3
InChIKeyHZPKAFJGWMVKAG-UHFFFAOYSA-N
XLogP3.89
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 70810782) is 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCCCC12COC(c3ccc(C)c(F)c3)(OC1)OC2.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is HZPKAFJGWMVKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3/c1-3-4-5-8-16-10-19-17(20-11-16,21-12-16)14-7-6-13(2)15(18)9-14/h6-7,9H,3-5,8,10-12H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane?
1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 294.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-4-pentyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 70810782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).