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

C16H23F3O4 — CID 56619762

IUPAC5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C16H23F3O4/c1-2-3-8-20-14-9-21-15(22-10-14)12-4-6-13(7-5-12)23-11-16(17,18)19/h4-6,13-15H,2-3,7-11H2,1H3
InChIKeyZBNKKSTYDUFCTI-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.38
Rot. Bonds7

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

5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56619762) has the molecular formula C16H23F3O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56619762
Molecular FormulaC16H23F3O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C16H23F3O4/c1-2-3-8-20-14-9-21-15(22-10-14)12-4-6-13(7-5-12)23-11-16(17,18)19/h4-6,13-15H,2-3,7-11H2,1H3
InChIKeyZBNKKSTYDUFCTI-UHFFFAOYSA-N
XLogP3.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.38
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-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56619762) is 5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is ZBNKKSTYDUFCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4/c1-2-3-8-20-14-9-21-15(22-10-14)12-4-6-13(7-5-12)23-11-16(17,18)19/h4-6,13-15H,2-3,7-11H2,1H3.
What are the key properties of 5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 336.35 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56619762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).