5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane

C26H40O3 — CID 54492152

IUPAC5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane
SMILESC=CCOc1ccc(C2OCC(CCCC)CO2)cc1C1CCC(CCC)CC1
InChIInChI=1S/C26H40O3/c1-4-7-9-21-18-28-26(29-19-21)23-14-15-25(27-16-6-3)24(17-23)22-12-10-20(8-5-2)11-13-22/h6,14-15,17,20-22,26H,3-5,7-13,16,18-19H2,1-2H3
InChIKeyXWMJZCQQCLDTNB-UHFFFAOYSA-N
MW400.60 g/mol
LogP7.18
Rot. Bonds10

About 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane

5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane (PubChem CID 54492152) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane
PubChem CID54492152
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Name5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane
SMILESC=CCOc1ccc(C2OCC(CCCC)CO2)cc1C1CCC(CCC)CC1
InChIInChI=1S/C26H40O3/c1-4-7-9-21-18-28-26(29-19-21)23-14-15-25(27-16-6-3)24(17-23)22-12-10-20(8-5-2)11-13-22/h6,14-15,17,20-22,26H,3-5,7-13,16,18-19H2,1-2H3
InChIKeyXWMJZCQQCLDTNB-UHFFFAOYSA-N
XLogP7.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-5-propyl-1,3-dioxane
CID 57159150
1-prop-2-enoxy-2-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67893415
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
5-butyl-2-[2-(4-heptylcyclohexyl)-4-propoxyphenyl]-1,3-dioxane
CID 57067189
5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 19767186
5-pentyl-2-[4-[3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 54201765
5-[2-(4-butylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 19738699
1-prop-2-enoxy-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]-2-propylbenzene
CID 54025317
1-fluoro-6-(4-pentylcyclohexyl)-2-prop-2-enoxynaphthalene
CID 139861263
5-hexyl-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxane
CID 19818111
2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-5-propyl-1,3-dioxane
CID 70797487
2-(4-butylcyclohexyl)-6-(2,3-difluoro-4-prop-2-enoxyphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837474

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane (CID 54492152) is 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane is C=CCOc1ccc(C2OCC(CCCC)CO2)cc1C1CCC(CCC)CC1.
What is the InChIKey of 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane?
The InChIKey is XWMJZCQQCLDTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O3/c1-4-7-9-21-18-28-26(29-19-21)23-14-15-25(27-16-6-3)24(17-23)22-12-10-20(8-5-2)11-13-22/h6,14-15,17,20-22,26H,3-5,7-13,16,18-19H2,1-2H3.
What are the key properties of 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane?
5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane has a molecular weight of 400.60 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-prop-2-enoxy-3-(4-propylcyclohexyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 54492152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).