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

C28H49F3O3 — CID 19026621

IUPAC2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C28H49F3O3/c1-2-3-4-5-6-7-19-32-26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-33-20-22(21-34-27)9-8-18-28(29,30)31/h22-27H,2-21H2,1H3
InChIKeyZFFMSHUZHBMNFK-UHFFFAOYSA-N
MW490.69 g/mol
LogP8.45
Rot. Bonds13

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

2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026621) has the molecular formula C28H49F3O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026621
Molecular FormulaC28H49F3O3
Molecular Weight490.69 g/mol
Exact Mass490.36
IUPAC Name2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C28H49F3O3/c1-2-3-4-5-6-7-19-32-26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-33-20-22(21-34-27)9-8-18-28(29,30)31/h22-27H,2-21H2,1H3
InChIKeyZFFMSHUZHBMNFK-UHFFFAOYSA-N
XLogP8.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane with MolForge

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Related Compounds

2,2-Difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 15389999
5-Fluoro-5-(4-pentylcyclohexyl)-2-(4-propylcyclohexyl)-1,3-dioxane
CID 17781232
2-(2-Fluoroethyl)-5-[4-(4-methylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344137
2-(2-Fluoroethyl)-5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 18344139
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-methylcyclohexyl)-1,3-dioxane
CID 18344175
2-[4-(2-Fluoroethyl)cyclohexyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 18344177
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-methyl-1,3-dioxane
CID 18344196
2-[4-[4-(2-Fluoroethyl)cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 18344199
2-[4-(4-Hexoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026516
2-[4-(4-Butylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026549
2-(4-Pentylcyclohexyl)-4-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026560
2-[4-(4-Hexylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026621) is 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is ZFFMSHUZHBMNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49F3O3/c1-2-3-4-5-6-7-19-32-26-16-14-24(15-17-26)23-10-12-25(13-11-23)27-33-20-22(21-34-27)9-8-18-28(29,30)31/h22-27H,2-21H2,1H3.
What are the key properties of 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 490.69 g/mol, XLogP of 8.45, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).