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

C21H31F5O4 — CID 56613199

IUPAC5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C21H31F5O4/c1-2-3-4-5-6-7-12-27-18-13-28-19(29-14-18)16-8-10-17(11-9-16)30-21(25,26)20(23,24)15-22/h8-10,17-19H,2-7,11-15H2,1H3
InChIKeyVBCUHFIVCUXSKT-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.57
Rot. Bonds13

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

5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56613199) has the molecular formula C21H31F5O4 and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56613199
Molecular FormulaC21H31F5O4
Molecular Weight442.47 g/mol
Exact Mass442.21
IUPAC Name5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C21H31F5O4/c1-2-3-4-5-6-7-12-27-18-13-28-19(29-14-18)16-8-10-17(11-9-16)30-21(25,26)20(23,24)15-22/h8-10,17-19H,2-7,11-15H2,1H3
InChIKeyVBCUHFIVCUXSKT-UHFFFAOYSA-N
XLogP5.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.57
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 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56613199) is 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCCOC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is VBCUHFIVCUXSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F5O4/c1-2-3-4-5-6-7-12-27-18-13-28-19(29-14-18)16-8-10-17(11-9-16)30-21(25,26)20(23,24)15-22/h8-10,17-19H,2-7,11-15H2,1H3.
What are the key properties of 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 442.47 g/mol, XLogP of 5.57, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56613199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).