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

C17H21F7O3 — CID 56612453

IUPAC2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C17H21F7O3/c1-2-3-11-8-25-14(26-9-11)12-4-6-13(7-5-12)27-17(23,24)16(21,22)15(19,20)10-18/h4-6,11,13-14H,2-3,7-10H2,1H3
InChIKeyWKADRDXWHPPEBM-UHFFFAOYSA-N
MW406.34 g/mol
LogP4.88
Rot. Bonds8

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

2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane (PubChem CID 56612453) has the molecular formula C17H21F7O3 and a molecular weight of 406.34 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane
PubChem CID56612453
Molecular FormulaC17H21F7O3
Molecular Weight406.34 g/mol
Exact Mass406.14
IUPAC Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C17H21F7O3/c1-2-3-11-8-25-14(26-9-11)12-4-6-13(7-5-12)27-17(23,24)16(21,22)15(19,20)10-18/h4-6,11,13-14H,2-3,7-10H2,1H3
InChIKeyWKADRDXWHPPEBM-UHFFFAOYSA-N
XLogP4.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 54.88
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 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane (CID 56612453) is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-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-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane is CCCC1COC(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-propyl-1,3-dioxane?
The InChIKey is WKADRDXWHPPEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F7O3/c1-2-3-11-8-25-14(26-9-11)12-4-6-13(7-5-12)27-17(23,24)16(21,22)15(19,20)10-18/h4-6,11,13-14H,2-3,7-10H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane?
2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-propyl-1,3-dioxane has a molecular weight of 406.34 g/mol, XLogP of 4.88, 8 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-propyl-1,3-dioxane is sourced from PubChem (CID 56612453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).