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

C21H33F3O3 — CID 56636713

IUPAC5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C21H33F3O3/c1-2-3-4-5-6-7-8-9-17-14-25-20(26-15-17)18-10-12-19(13-11-18)27-16-21(22,23)24/h10-12,17,19-20H,2-9,13-16H2,1H3
InChIKeyCTWSJTXIQKCICW-UHFFFAOYSA-N
MW390.49 g/mol
LogP5.95
Rot. Bonds11

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

5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56636713) has the molecular formula C21H33F3O3 and a molecular weight of 390.49 g/mol. Its IUPAC name is 5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56636713
Molecular FormulaC21H33F3O3
Molecular Weight390.49 g/mol
Exact Mass390.24
IUPAC Name5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C21H33F3O3/c1-2-3-4-5-6-7-8-9-17-14-25-20(26-15-17)18-10-12-19(13-11-18)27-16-21(22,23)24/h10-12,17,19-20H,2-9,13-16H2,1H3
InChIKeyCTWSJTXIQKCICW-UHFFFAOYSA-N
XLogP5.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 55.95
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-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56636713) is 5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCCCC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is CTWSJTXIQKCICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O3/c1-2-3-4-5-6-7-8-9-17-14-25-20(26-15-17)18-10-12-19(13-11-18)27-16-21(22,23)24/h10-12,17,19-20H,2-9,13-16H2,1H3.
What are the key properties of 5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 390.49 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nonyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56636713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).