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

C23H35F5O3 — CID 56610182

IUPAC5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C23H35F5O3/c1-2-3-4-5-6-7-8-9-10-18-15-29-21(30-16-18)19-11-13-20(14-12-19)31-23(27,28)22(25,26)17-24/h11-13,18,20-21H,2-10,14-17H2,1H3
InChIKeyGYOOLYRUHRGKRG-UHFFFAOYSA-N
MW454.52 g/mol
LogP6.98
Rot. Bonds14

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

5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56610182) has the molecular formula C23H35F5O3 and a molecular weight of 454.52 g/mol. Its IUPAC name is 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56610182
Molecular FormulaC23H35F5O3
Molecular Weight454.52 g/mol
Exact Mass454.25
IUPAC Name5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C23H35F5O3/c1-2-3-4-5-6-7-8-9-10-18-15-29-21(30-16-18)19-11-13-20(14-12-19)31-23(27,28)22(25,26)17-24/h11-13,18,20-21H,2-10,14-17H2,1H3
InChIKeyGYOOLYRUHRGKRG-UHFFFAOYSA-N
XLogP6.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane with MolForge

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Related Compounds

2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane
CID 20599752
2-[4-(6,6-Difluoro-5-methyl-2,3-dihydropyran-2-yl)cyclohexyl]-5-methyl-1,3-dioxane
CID 54510802
5-Octyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56607074
5-Hexyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56609136
5-Hexyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56609363
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
5-Heptyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56613788
2-[4-(1,1,2,2,3,3,4-Heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-hexoxy-1,3-dioxane
CID 56615842
5-Decyl-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56617609

Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56610182) is 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is GYOOLYRUHRGKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F5O3/c1-2-3-4-5-6-7-8-9-10-18-15-29-21(30-16-18)19-11-13-20(14-12-19)31-23(27,28)22(25,26)17-24/h11-13,18,20-21H,2-10,14-17H2,1H3.
What are the key properties of 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 454.52 g/mol, XLogP of 6.98, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[4-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56610182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).