5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane

C31H52F2O2 — CID 20599965

IUPAC5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2OCC(CCCCC3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1
InChIInChI=1S/C31H52F2O2/c1-2-5-23-10-18-29(19-11-23)31-34-21-26(22-35-31)7-4-3-6-24-8-14-27(15-9-24)28-16-12-25(13-17-28)20-30(32)33/h20,23-29,31H,2-19,21-22H2,1H3
InChIKeyJCLKUIDLADHOCY-UHFFFAOYSA-N
MW494.75 g/mol
LogP9.54
Rot. Bonds10

About 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane

5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 20599965) has the molecular formula C31H52F2O2 and a molecular weight of 494.75 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID20599965
Molecular FormulaC31H52F2O2
Molecular Weight494.75 g/mol
Exact Mass494.39
IUPAC Name5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCC1CCC(C2OCC(CCCCC3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1
InChIInChI=1S/C31H52F2O2/c1-2-5-23-10-18-29(19-11-23)31-34-21-26(22-35-31)7-4-3-6-24-8-14-27(15-9-24)28-16-12-25(13-17-28)20-30(32)33/h20,23-29,31H,2-19,21-22H2,1H3
InChIKeyJCLKUIDLADHOCY-UHFFFAOYSA-N
XLogP9.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane with MolForge

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Related Compounds

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599896
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-propyloxane
CID 20599558
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
CID 20599964
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20599451
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599518
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929
1-(2,2-difluoroethenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 22011587
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane
CID 162547999
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
CID 20599552

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane (CID 20599965) is 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane is CCCC1CCC(C2OCC(CCCCC3CCC(C4CCC(C=C(F)F)CC4)CC3)CO2)CC1.
What is the InChIKey of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is JCLKUIDLADHOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52F2O2/c1-2-5-23-10-18-29(19-11-23)31-34-21-26(22-35-31)7-4-3-6-24-8-14-27(15-9-24)28-16-12-25(13-17-28)20-30(32)33/h20,23-29,31H,2-19,21-22H2,1H3.
What are the key properties of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane?
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 494.75 g/mol, XLogP of 9.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 20599965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).