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

C16H19F7O3 — CID 56619787

IUPAC5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C16H19F7O3/c1-2-10-7-24-13(25-8-10)11-3-5-12(6-4-11)26-16(22,23)15(20,21)14(18,19)9-17/h3-5,10,12-13H,2,6-9H2,1H3
InChIKeySILRRXDTORLSKK-UHFFFAOYSA-N
MW392.31 g/mol
LogP4.49
Rot. Bonds7

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

5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56619787) has the molecular formula C16H19F7O3 and a molecular weight of 392.31 g/mol. Its IUPAC name is 5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56619787
Molecular FormulaC16H19F7O3
Molecular Weight392.31 g/mol
Exact Mass392.12
IUPAC Name5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C16H19F7O3/c1-2-10-7-24-13(25-8-10)11-3-5-12(6-4-11)26-16(22,23)15(20,21)14(18,19)9-17/h3-5,10,12-13H,2,6-9H2,1H3
InChIKeySILRRXDTORLSKK-UHFFFAOYSA-N
XLogP4.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 54.49
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-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56619787) is 5-ethyl-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-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is SILRRXDTORLSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F7O3/c1-2-10-7-24-13(25-8-10)11-3-5-12(6-4-11)26-16(22,23)15(20,21)14(18,19)9-17/h3-5,10,12-13H,2,6-9H2,1H3.
What are the key properties of 5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 392.31 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56619787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).