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

C25H43F3O2 — CID 19026721

IUPAC2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C25H43F3O2/c1-2-3-4-6-19-8-10-21(11-9-19)22-12-14-23(15-13-22)24-29-17-20(18-30-24)7-5-16-25(26,27)28/h19-24H,2-18H2,1H3
InChIKeyMUMOGRHVKWIXMQ-UHFFFAOYSA-N
MW432.61 g/mol
LogP7.90
Rot. Bonds9

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

2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (PubChem CID 19026721) has the molecular formula C25H43F3O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
PubChem CID19026721
Molecular FormulaC25H43F3O2
Molecular Weight432.61 g/mol
Exact Mass432.32
IUPAC Name2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1
InChIInChI=1S/C25H43F3O2/c1-2-3-4-6-19-8-10-21(11-9-19)22-12-14-23(15-13-22)24-29-17-20(18-30-24)7-5-16-25(26,27)28/h19-24H,2-18H2,1H3
InChIKeyMUMOGRHVKWIXMQ-UHFFFAOYSA-N
XLogP7.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 57.90
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-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The IUPAC name of 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane (CID 19026721) is 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is CCCCCC1CCC(C2CCC(C3OCC(CCCC(F)(F)F)CO3)CC2)CC1.
What is the InChIKey of 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
The InChIKey is MUMOGRHVKWIXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43F3O2/c1-2-3-4-6-19-8-10-21(11-9-19)22-12-14-23(15-13-22)24-29-17-20(18-30-24)7-5-16-25(26,27)28/h19-24H,2-18H2,1H3.
What are the key properties of 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane?
2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane has a molecular weight of 432.61 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane is sourced from PubChem (CID 19026721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).