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

C20H27F7O3 — CID 56631265

IUPAC2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane
SMILESCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C20H27F7O3/c1-2-3-4-5-6-14-11-28-17(29-12-14)15-7-9-16(10-8-15)30-20(26,27)19(24,25)18(22,23)13-21/h7-9,14,16-17H,2-6,10-13H2,1H3
InChIKeyQNHHBXPUSLJCPT-UHFFFAOYSA-N
MW448.42 g/mol
LogP6.05
Rot. Bonds11

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

2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane (PubChem CID 56631265) has the molecular formula C20H27F7O3 and a molecular weight of 448.42 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane
PubChem CID56631265
Molecular FormulaC20H27F7O3
Molecular Weight448.42 g/mol
Exact Mass448.18
IUPAC Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane
SMILESCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C20H27F7O3/c1-2-3-4-5-6-14-11-28-17(29-12-14)15-7-9-16(10-8-15)30-20(26,27)19(24,25)18(22,23)13-21/h7-9,14,16-17H,2-6,10-13H2,1H3
InChIKeyQNHHBXPUSLJCPT-UHFFFAOYSA-N
XLogP6.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane (CID 56631265) is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane is CCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane?
The InChIKey is QNHHBXPUSLJCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F7O3/c1-2-3-4-5-6-14-11-28-17(29-12-14)15-7-9-16(10-8-15)30-20(26,27)19(24,25)18(22,23)13-21/h7-9,14,16-17H,2-6,10-13H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane?
2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane has a molecular weight of 448.42 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexyl-1,3-dioxane is sourced from PubChem (CID 56631265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).