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

C26H40F2O2 — CID 20599884

IUPAC5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
SMILESC=CCC/C=C/C1OCC(CCC2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C26H40F2O2/c1-2-3-4-5-6-26-29-18-22(19-30-26)8-7-20-9-13-23(14-10-20)24-15-11-21(12-16-24)17-25(27)28/h2,5-6,17,20-24,26H,1,3-4,7-16,18-19H2/b6-5+
InChIKeyPFAPKPXAAQJMRD-AATRIKPKSA-N
MW422.60 g/mol
LogP7.67
Rot. Bonds9

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

5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane (PubChem CID 20599884) has the molecular formula C26H40F2O2 and a molecular weight of 422.60 g/mol. Its IUPAC name is 5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
PubChem CID20599884
Molecular FormulaC26H40F2O2
Molecular Weight422.60 g/mol
Exact Mass422.30
IUPAC Name5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane
SMILESC=CCC/C=C/C1OCC(CCC2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C26H40F2O2/c1-2-3-4-5-6-26-29-18-22(19-30-26)8-7-20-9-13-23(14-10-20)24-15-11-21(12-16-24)17-25(27)28/h2,5-6,17,20-24,26H,1,3-4,7-16,18-19H2/b6-5+
InChIKeyPFAPKPXAAQJMRD-AATRIKPKSA-N
XLogP7.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 57.67
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-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The IUPAC name of 5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane (CID 20599884) is 5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane.
What is the SMILES notation for 5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The canonical SMILES for 5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane is C=CCC/C=C/C1OCC(CCC2CCC(C3CCC(C=C(F)F)CC3)CC2)CO1.
What is the InChIKey of 5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
The InChIKey is PFAPKPXAAQJMRD-AATRIKPKSA-N. The full InChI is InChI=1S/C26H40F2O2/c1-2-3-4-5-6-26-29-18-22(19-30-26)8-7-20-9-13-23(14-10-20)24-15-11-21(12-16-24)17-25(27)28/h2,5-6,17,20-24,26H,1,3-4,7-16,18-19H2/b6-5+.
What are the key properties of 5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane?
5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane has a molecular weight of 422.60 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]ethyl]-2-[(1E)-hexa-1,5-dienyl]-1,3-dioxane is sourced from PubChem (CID 20599884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).