2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane

C28H49F3O2 — CID 19026615

IUPAC2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C28H49F3O2/c1-2-3-4-5-6-7-9-22-11-13-24(14-12-22)25-15-17-26(18-16-25)27-32-20-23(21-33-27)10-8-19-28(29,30)31/h22-27H,2-21H2,1H3
InChIKeyWEZOBBJMWVKGIE-UHFFFAOYSA-N
MW474.69 g/mol
LogP9.07
Rot. Bonds12

About 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane

2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026615) has the molecular formula C28H49F3O2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026615
Molecular FormulaC28H49F3O2
Molecular Weight474.69 g/mol
Exact Mass474.37
IUPAC Name2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C28H49F3O2/c1-2-3-4-5-6-7-9-22-11-13-24(14-12-22)25-15-17-26(18-16-25)27-32-20-23(21-33-27)10-8-19-28(29,30)31/h22-27H,2-21H2,1H3
InChIKeyWEZOBBJMWVKGIE-UHFFFAOYSA-N
XLogP9.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026615) is 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is WEZOBBJMWVKGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49F3O2/c1-2-3-4-5-6-7-9-22-11-13-24(14-12-22)25-15-17-26(18-16-25)27-32-20-23(21-33-27)10-8-19-28(29,30)31/h22-27H,2-21H2,1H3.
What are the key properties of 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 474.69 g/mol, XLogP of 9.07, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).