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

C18H27F3O4 — CID 56605909

IUPAC5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C18H27F3O4/c1-2-3-4-5-10-22-16-11-23-17(24-12-16)14-6-8-15(9-7-14)25-13-18(19,20)21/h6-8,15-17H,2-5,9-13H2,1H3
InChIKeyRYHVIQFFBCNHLF-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.16
Rot. Bonds9

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

5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56605909) has the molecular formula C18H27F3O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56605909
Molecular FormulaC18H27F3O4
Molecular Weight364.40 g/mol
Exact Mass364.19
IUPAC Name5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C18H27F3O4/c1-2-3-4-5-10-22-16-11-23-17(24-12-16)14-6-8-15(9-7-14)25-13-18(19,20)21/h6-8,15-17H,2-5,9-13H2,1H3
InChIKeyRYHVIQFFBCNHLF-UHFFFAOYSA-N
XLogP4.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56605909) is 5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is RYHVIQFFBCNHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O4/c1-2-3-4-5-10-22-16-11-23-17(24-12-16)14-6-8-15(9-7-14)25-13-18(19,20)21/h6-8,15-17H,2-5,9-13H2,1H3.
What are the key properties of 5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 364.40 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56605909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).