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

C20H31F3O3 — CID 56607074

IUPAC5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C20H31F3O3/c1-2-3-4-5-6-7-8-16-13-24-19(25-14-16)17-9-11-18(12-10-17)26-15-20(21,22)23/h9-11,16,18-19H,2-8,12-15H2,1H3
InChIKeyUUMNOPLWVVSWQA-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.56
Rot. Bonds10

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

5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56607074) has the molecular formula C20H31F3O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56607074
Molecular FormulaC20H31F3O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Name5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C20H31F3O3/c1-2-3-4-5-6-7-8-16-13-24-19(25-14-16)17-9-11-18(12-10-17)26-15-20(21,22)23/h9-11,16,18-19H,2-8,12-15H2,1H3
InChIKeyUUMNOPLWVVSWQA-UHFFFAOYSA-N
XLogP5.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.56
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-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56607074) is 5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is UUMNOPLWVVSWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O3/c1-2-3-4-5-6-7-8-16-13-24-19(25-14-16)17-9-11-18(12-10-17)26-15-20(21,22)23/h9-11,16,18-19H,2-8,12-15H2,1H3.
What are the key properties of 5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 376.46 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56607074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).