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

C25H43F3O3 — CID 19026629

IUPAC2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C25H43F3O3/c1-2-3-4-16-29-23-13-11-21(12-14-23)20-7-9-22(10-8-20)24-30-17-19(18-31-24)6-5-15-25(26,27)28/h19-24H,2-18H2,1H3
InChIKeyQGGIVEMJUIWXOQ-UHFFFAOYSA-N
MW448.61 g/mol
LogP7.28
Rot. Bonds10

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

2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026629) has the molecular formula C25H43F3O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026629
Molecular FormulaC25H43F3O3
Molecular Weight448.61 g/mol
Exact Mass448.32
IUPAC Name2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C25H43F3O3/c1-2-3-4-16-29-23-13-11-21(12-14-23)20-7-9-22(10-8-20)24-30-17-19(18-31-24)6-5-15-25(26,27)28/h19-24H,2-18H2,1H3
InChIKeyQGGIVEMJUIWXOQ-UHFFFAOYSA-N
XLogP7.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
CID 20599930
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
1-pentyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57002742
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
CID 67805707
heptoxycyclopropane
CID 54099544
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
CID 20599552
1-butyl-4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexane
CID 57322732
1-but-3-enyl-4-(4-pentoxycyclohexyl)cyclohexane
CID 19380422
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026629) is 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCOC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is QGGIVEMJUIWXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43F3O3/c1-2-3-4-16-29-23-13-11-21(12-14-23)20-7-9-22(10-8-20)24-30-17-19(18-31-24)6-5-15-25(26,27)28/h19-24H,2-18H2,1H3.
What are the key properties of 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 448.61 g/mol, XLogP of 7.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).