5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane

C30H46F2O2 — CID 20599966

IUPAC5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
SMILESC=CCC/C=C/C1OCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/C30H46F2O2/c1-2-3-4-5-6-30-33-20-28(21-34-30)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(8-10-23)19-29(31)32/h2,5-6,19,22-28,30H,1,3-4,7-18,20-21H2/b6-5+
InChIKeyXYJULILMDPNTGS-AATRIKPKSA-N
MW476.69 g/mol
LogP8.70
Rot. Bonds8

About 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane

5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane (PubChem CID 20599966) has the molecular formula C30H46F2O2 and a molecular weight of 476.69 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
PubChem CID20599966
Molecular FormulaC30H46F2O2
Molecular Weight476.69 g/mol
Exact Mass476.35
IUPAC Name5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
SMILESC=CCC/C=C/C1OCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/C30H46F2O2/c1-2-3-4-5-6-30-33-20-28(21-34-30)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(8-10-23)19-29(31)32/h2,5-6,19,22-28,30H,1,3-4,7-18,20-21H2/b6-5+
InChIKeyXYJULILMDPNTGS-AATRIKPKSA-N
XLogP8.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The IUPAC name of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane (CID 20599966) is 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The canonical SMILES for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane is C=CCC/C=C/C1OCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The InChIKey is XYJULILMDPNTGS-AATRIKPKSA-N. The full InChI is InChI=1S/C30H46F2O2/c1-2-3-4-5-6-30-33-20-28(21-34-30)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(8-10-23)19-29(31)32/h2,5-6,19,22-28,30H,1,3-4,7-18,20-21H2/b6-5+.
What are the key properties of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane has a molecular weight of 476.69 g/mol, XLogP of 8.70, 8 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]cyclohexyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane is sourced from PubChem (CID 20599966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).