2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane

C29H48F2O2 — CID 20599508

IUPAC2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C29H48F2O2/c1-2-3-23-19-32-29(33-20-23)17-8-21-4-9-24(10-5-21)26-13-15-27(16-14-26)25-11-6-22(7-12-25)18-28(30)31/h18,21-27,29H,2-17,19-20H2,1H3
InChIKeyYQKVBFWWIYVGTP-UHFFFAOYSA-N
MW466.70 g/mol
LogP8.76
Rot. Bonds8

About 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane

2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 20599508) has the molecular formula C29H48F2O2 and a molecular weight of 466.70 g/mol. Its IUPAC name is 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
PubChem CID20599508
Molecular FormulaC29H48F2O2
Molecular Weight466.70 g/mol
Exact Mass466.36
IUPAC Name2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCC2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C29H48F2O2/c1-2-3-23-19-32-29(33-20-23)17-8-21-4-9-24(10-5-21)26-13-15-27(16-14-26)25-11-6-22(7-12-25)18-28(30)31/h18,21-27,29H,2-17,19-20H2,1H3
InChIKeyYQKVBFWWIYVGTP-UHFFFAOYSA-N
XLogP8.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
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-propyloxane
CID 20599558
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
1-(2,2-difluoroethenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 22011587
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599896
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20599451
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
CID 20599964
2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 22876109
5-[2-(4-propylcyclohexyl)ethyl]-2-(1,3,3,3-tetrafluoroprop-1-enyl)-1,3-dioxane
CID 123381650
2,5-dipropyl-1,3-dioxane
CID 21043213
1-[(E)-2-bromo-2-fluoroethenyl]-4-propylcyclohexane
CID 58526771

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane (CID 20599508) is 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCC2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is YQKVBFWWIYVGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48F2O2/c1-2-3-23-19-32-29(33-20-23)17-8-21-4-9-24(10-5-21)26-13-15-27(16-14-26)25-11-6-22(7-12-25)18-28(30)31/h18,21-27,29H,2-17,19-20H2,1H3.
What are the key properties of 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 466.70 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 20599508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).