5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

C18H27F3O3 — CID 56609136

IUPAC5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C18H27F3O3/c1-2-3-4-5-6-14-11-22-17(23-12-14)15-7-9-16(10-8-15)24-13-18(19,20)21/h7-9,14,16-17H,2-6,10-13H2,1H3
InChIKeyIPYKMZAZEQWTPL-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.78
Rot. Bonds8

About 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56609136) has the molecular formula C18H27F3O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56609136
Molecular FormulaC18H27F3O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C18H27F3O3/c1-2-3-4-5-6-14-11-22-17(23-12-14)15-7-9-16(10-8-15)24-13-18(19,20)21/h7-9,14,16-17H,2-6,10-13H2,1H3
InChIKeyIPYKMZAZEQWTPL-UHFFFAOYSA-N
XLogP4.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.78
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 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56609136) is 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is IPYKMZAZEQWTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O3/c1-2-3-4-5-6-14-11-22-17(23-12-14)15-7-9-16(10-8-15)24-13-18(19,20)21/h7-9,14,16-17H,2-6,10-13H2,1H3.
What are the key properties of 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 348.41 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56609136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).