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

C31H52F2O2 — CID 20599451

IUPAC2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(CCC4COC(C=C(F)F)OC4)CC3)CC2)CC1
InChIInChI=1S/C31H52F2O2/c1-2-3-4-5-23-8-12-26(13-9-23)28-16-18-29(19-17-28)27-14-10-24(11-15-27)6-7-25-21-34-31(35-22-25)20-30(32)33/h20,23-29,31H,2-19,21-22H2,1H3
InChIKeyBTAZLDLARMVMHP-UHFFFAOYSA-N
MW494.75 g/mol
LogP9.54
Rot. Bonds10

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

2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane (PubChem CID 20599451) has the molecular formula C31H52F2O2 and a molecular weight of 494.75 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
PubChem CID20599451
Molecular FormulaC31H52F2O2
Molecular Weight494.75 g/mol
Exact Mass494.39
IUPAC Name2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESCCCCCC1CCC(C2CCC(C3CCC(CCC4COC(C=C(F)F)OC4)CC3)CC2)CC1
InChIInChI=1S/C31H52F2O2/c1-2-3-4-5-23-8-12-26(13-9-23)28-16-18-29(19-17-28)27-14-10-24(11-15-27)6-7-25-21-34-31(35-22-25)20-30(32)33/h20,23-29,31H,2-19,21-22H2,1H3
InChIKeyBTAZLDLARMVMHP-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 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-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-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929
1-decyl-4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexane
CID 19842816
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
CID 20599964
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-pentyloxane
CID 58620696
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1-[4-(3-fluoropropyl)cyclohexyl]-4-[2-(4-hexylcyclohexyl)ethyl]cyclohexane
CID 19352474
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
CID 20599934

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane (CID 20599451) is 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane is CCCCCC1CCC(C2CCC(C3CCC(CCC4COC(C=C(F)F)OC4)CC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane?
The InChIKey is BTAZLDLARMVMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52F2O2/c1-2-3-4-5-23-8-12-26(13-9-23)28-16-18-29(19-17-28)27-14-10-24(11-15-27)6-7-25-21-34-31(35-22-25)20-30(32)33/h20,23-29,31H,2-19,21-22H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-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 2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 20599451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).