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

C29H48F2O2 — CID 20599465

IUPAC2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(CCC2CCC(C3CCC(C4COC(C=C(F)F)OC4)CC3)CC2)CC1
InChIInChI=1S/C29H48F2O2/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-19-32-29(33-20-27)18-28(30)31/h18,21-27,29H,2-17,19-20H2,1H3
InChIKeyZFMVKZUKBCNUNB-UHFFFAOYSA-N
MW466.70 g/mol
LogP8.76
Rot. Bonds8

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

2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599465) has the molecular formula C29H48F2O2 and a molecular weight of 466.70 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID20599465
Molecular FormulaC29H48F2O2
Molecular Weight466.70 g/mol
Exact Mass466.36
IUPAC Name2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESCCCC1CCC(CCC2CCC(C3CCC(C4COC(C=C(F)F)OC4)CC3)CC2)CC1
InChIInChI=1S/C29H48F2O2/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-19-32-29(33-20-27)18-28(30)31/h18,21-27,29H,2-17,19-20H2,1H3
InChIKeyZFMVKZUKBCNUNB-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-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane (CID 20599465) is 2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane is CCCC1CCC(CCC2CCC(C3CCC(C4COC(C=C(F)F)OC4)CC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is ZFMVKZUKBCNUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48F2O2/c1-2-3-21-4-6-22(7-5-21)8-9-23-10-12-24(13-11-23)25-14-16-26(17-15-25)27-19-32-29(33-20-27)18-28(30)31/h18,21-27,29H,2-17,19-20H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-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-(2,2-difluoroethenyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).