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

C17H25F3O3 — CID 56620076

IUPAC5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C17H25F3O3/c1-2-3-4-5-13-10-21-16(22-11-13)14-6-8-15(9-7-14)23-12-17(18,19)20/h6-8,13,15-16H,2-5,9-12H2,1H3
InChIKeyVMPGUMDOONMYSV-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.39
Rot. Bonds7

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

5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56620076) has the molecular formula C17H25F3O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56620076
Molecular FormulaC17H25F3O3
Molecular Weight334.38 g/mol
Exact Mass334.18
IUPAC Name5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C17H25F3O3/c1-2-3-4-5-13-10-21-16(22-11-13)14-6-8-15(9-7-14)23-12-17(18,19)20/h6-8,13,15-16H,2-5,9-12H2,1H3
InChIKeyVMPGUMDOONMYSV-UHFFFAOYSA-N
XLogP4.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.39
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-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56620076) is 5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is VMPGUMDOONMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O3/c1-2-3-4-5-13-10-21-16(22-11-13)14-6-8-15(9-7-14)23-12-17(18,19)20/h6-8,13,15-16H,2-5,9-12H2,1H3.
What are the key properties of 5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 334.38 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56620076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).