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

C28H42F2O4 — CID 20599448

IUPAC2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC=CCC/C=C/C1CCC(C2CCC(C3COC(C4COC(C=C(F)F)OC4)OC3)CC2)CC1
InChIInChI=1S/C28H42F2O4/c1-2-3-4-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-16-33-28(34-17-24)25-18-31-27(32-19-25)15-26(29)30/h2,5-6,15,20-25,27-28H,1,3-4,7-14,16-19H2/b6-5+
InChIKeyWRWFHQSZOOVFLU-AATRIKPKSA-N
MW480.64 g/mol
LogP6.88
Rot. Bonds8

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

2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane (PubChem CID 20599448) has the molecular formula C28H42F2O4 and a molecular weight of 480.64 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
PubChem CID20599448
Molecular FormulaC28H42F2O4
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESC=CCC/C=C/C1CCC(C2CCC(C3COC(C4COC(C=C(F)F)OC4)OC3)CC2)CC1
InChIInChI=1S/C28H42F2O4/c1-2-3-4-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-16-33-28(34-17-24)25-18-31-27(32-19-25)15-26(29)30/h2,5-6,15,20-25,27-28H,1,3-4,7-14,16-19H2/b6-5+
InChIKeyWRWFHQSZOOVFLU-AATRIKPKSA-N
XLogP6.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.64
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane (CID 20599448) is 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane is C=CCC/C=C/C1CCC(C2CCC(C3COC(C4COC(C=C(F)F)OC4)OC3)CC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The InChIKey is WRWFHQSZOOVFLU-AATRIKPKSA-N. The full InChI is InChI=1S/C28H42F2O4/c1-2-3-4-5-6-20-7-9-21(10-8-20)22-11-13-23(14-12-22)24-16-33-28(34-17-24)25-18-31-27(32-19-25)15-26(29)30/h2,5-6,15,20-25,27-28H,1,3-4,7-14,16-19H2/b6-5+.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane has a molecular weight of 480.64 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane is sourced from PubChem (CID 20599448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).