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

C16H19F7O4 — CID 56618291

IUPAC5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C16H19F7O4/c1-2-24-12-7-25-13(26-8-12)10-3-5-11(6-4-10)27-16(22,23)15(20,21)14(18,19)9-17/h3-5,11-13H,2,6-9H2,1H3
InChIKeyZZDDDCLVJCMMET-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.87
Rot. Bonds8

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

5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56618291) has the molecular formula C16H19F7O4 and a molecular weight of 408.31 g/mol. Its IUPAC name is 5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56618291
Molecular FormulaC16H19F7O4
Molecular Weight408.31 g/mol
Exact Mass408.12
IUPAC Name5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C16H19F7O4/c1-2-24-12-7-25-13(26-8-12)10-3-5-11(6-4-10)27-16(22,23)15(20,21)14(18,19)9-17/h3-5,11-13H,2,6-9H2,1H3
InChIKeyZZDDDCLVJCMMET-UHFFFAOYSA-N
XLogP3.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 54570193
5-Pentoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56605859
5-Hexoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56605909
5-Octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56611565
2-[4-(1,1,2,2,3,3,4-Heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane
CID 56612453
5-Octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56613199
2-[4-(1,1,2,2,3,3,4-Heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane
CID 56613262
2-[4-(1,1,2,2,3-Pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-5-pentoxy-1,3-dioxane
CID 56613362
2-[4-(1,1,2,2,3,3,4-Heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane
CID 56615842
5-Butoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56617406
5-Heptoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56617742
5-Methoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56618275

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56618291) is 5-ethoxy-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-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is ZZDDDCLVJCMMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F7O4/c1-2-24-12-7-25-13(26-8-12)10-3-5-11(6-4-10)27-16(22,23)15(20,21)14(18,19)9-17/h3-5,11-13H,2,6-9H2,1H3.
What are the key properties of 5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 408.31 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56618291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).