5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

C18H23F7O3 — CID 56623037

IUPAC5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C18H23F7O3/c1-2-3-4-12-9-26-15(27-10-12)13-5-7-14(8-6-13)28-18(24,25)17(22,23)16(20,21)11-19/h5-7,12,14-15H,2-4,8-11H2,1H3
InChIKeyPNEJSNGMLJEIBS-UHFFFAOYSA-N
MW420.37 g/mol
LogP5.27
Rot. Bonds9

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

5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56623037) has the molecular formula C18H23F7O3 and a molecular weight of 420.37 g/mol. Its IUPAC name is 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56623037
Molecular FormulaC18H23F7O3
Molecular Weight420.37 g/mol
Exact Mass420.15
IUPAC Name5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C18H23F7O3/c1-2-3-4-12-9-26-15(27-10-12)13-5-7-14(8-6-13)28-18(24,25)17(22,23)16(20,21)11-19/h5-7,12,14-15H,2-4,8-11H2,1H3
InChIKeyPNEJSNGMLJEIBS-UHFFFAOYSA-N
XLogP5.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56623037) is 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is PNEJSNGMLJEIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F7O3/c1-2-3-4-12-9-26-15(27-10-12)13-5-7-14(8-6-13)28-18(24,25)17(22,23)16(20,21)11-19/h5-7,12,14-15H,2-4,8-11H2,1H3.
What are the key properties of 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 420.37 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56623037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).