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

C22H31F7O4 — CID 56613262

IUPAC2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane
SMILESCCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C22H31F7O4/c1-2-3-4-5-6-7-12-30-18-13-31-19(32-14-18)16-8-10-17(11-9-16)33-22(28,29)21(26,27)20(24,25)15-23/h8-10,17-19H,2-7,11-15H2,1H3
InChIKeyAKKXLGBDDHUHSF-UHFFFAOYSA-N
MW492.47 g/mol
LogP6.21
Rot. Bonds14

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

2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane (PubChem CID 56613262) has the molecular formula C22H31F7O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane
PubChem CID56613262
Molecular FormulaC22H31F7O4
Molecular Weight492.47 g/mol
Exact Mass492.21
IUPAC Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane
SMILESCCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C22H31F7O4/c1-2-3-4-5-6-7-12-30-18-13-31-19(32-14-18)16-8-10-17(11-9-16)33-22(28,29)21(26,27)20(24,25)15-23/h8-10,17-19H,2-7,11-15H2,1H3
InChIKeyAKKXLGBDDHUHSF-UHFFFAOYSA-N
XLogP6.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 56.21
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-octoxy-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane (CID 56613262) is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-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-octoxy-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane is CCCCCCCCOC1COC(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-octoxy-1,3-dioxane?
The InChIKey is AKKXLGBDDHUHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F7O4/c1-2-3-4-5-6-7-12-30-18-13-31-19(32-14-18)16-8-10-17(11-9-16)33-22(28,29)21(26,27)20(24,25)15-23/h8-10,17-19H,2-7,11-15H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane?
2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octoxy-1,3-dioxane has a molecular weight of 492.47 g/mol, XLogP of 6.21, 14 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-octoxy-1,3-dioxane is sourced from PubChem (CID 56613262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).