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

C20H27F7O4 — CID 56615842

IUPAC2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane
SMILESCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C20H27F7O4/c1-2-3-4-5-10-28-16-11-29-17(30-12-16)14-6-8-15(9-7-14)31-20(26,27)19(24,25)18(22,23)13-21/h6-8,15-17H,2-5,9-13H2,1H3
InChIKeyZMJSKYHVZPENKO-UHFFFAOYSA-N
MW464.42 g/mol
LogP5.43
Rot. Bonds12

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

2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane (PubChem CID 56615842) has the molecular formula C20H27F7O4 and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane
PubChem CID56615842
Molecular FormulaC20H27F7O4
Molecular Weight464.42 g/mol
Exact Mass464.18
IUPAC Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane
SMILESCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C20H27F7O4/c1-2-3-4-5-10-28-16-11-29-17(30-12-16)14-6-8-15(9-7-14)31-20(26,27)19(24,25)18(22,23)13-21/h6-8,15-17H,2-5,9-13H2,1H3
InChIKeyZMJSKYHVZPENKO-UHFFFAOYSA-N
XLogP5.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hexoxy-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane (CID 56615842) is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-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-hexoxy-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane is CCCCCCOC1COC(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-hexoxy-1,3-dioxane?
The InChIKey is ZMJSKYHVZPENKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F7O4/c1-2-3-4-5-10-28-16-11-29-17(30-12-16)14-6-8-15(9-7-14)31-20(26,27)19(24,25)18(22,23)13-21/h6-8,15-17H,2-5,9-13H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane?
2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane has a molecular weight of 464.42 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 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-hexoxy-1,3-dioxane is sourced from PubChem (CID 56615842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).