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

C23H38F2O4 — CID 20599480

IUPAC2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCCCC1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C23H38F2O4/c1-2-3-4-5-6-7-18-13-26-23(27-14-18)20-15-28-22(29-16-20)19-10-8-17(9-11-19)12-21(24)25/h12,17-20,22-23H,2-11,13-16H2,1H3
InChIKeyXMSIXCWFPMFORM-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.91
Rot. Bonds9

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

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane (PubChem CID 20599480) has the molecular formula C23H38F2O4 and a molecular weight of 416.55 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane
PubChem CID20599480
Molecular FormulaC23H38F2O4
Molecular Weight416.55 g/mol
Exact Mass416.27
IUPAC Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane
SMILESCCCCCCCC1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1
InChIInChI=1S/C23H38F2O4/c1-2-3-4-5-6-7-18-13-26-23(27-14-18)20-15-28-22(29-16-20)19-10-8-17(9-11-19)12-21(24)25/h12,17-20,22-23H,2-11,13-16H2,1H3
InChIKeyXMSIXCWFPMFORM-UHFFFAOYSA-N
XLogP5.91
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-(2,2-Difluoroethenyl)-5-[5-[4-(4-propylcyclohexyl)cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599449
2-(2,2-Difluoroethenyl)-5-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599450
2-(2,2-Difluoroethenyl)-5-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]-1,3-dioxane
CID 20599453
2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599479
2-[4-(2,2-Difluoroethenyl)cyclohexyl]-5-(5-pentoxy-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599481
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599482
2-[4-(2,2-Difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
2-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20599485
2-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599487
2-[4-(3,3-Difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599489
2-[2-[4-(3,3-Difluoroprop-2-enyl)cyclohexyl]ethyl]-5-methyl-1,3-dioxane
CID 20599490
2-[4-[4-(2,2-Difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-ethoxy-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599492

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane?
The IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane (CID 20599480) is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane?
The canonical SMILES for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane is CCCCCCCC1COC(C2COC(C3CCC(C=C(F)F)CC3)OC2)OC1.
What is the InChIKey of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane?
The InChIKey is XMSIXCWFPMFORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O4/c1-2-3-4-5-6-7-18-13-26-23(27-14-18)20-15-28-22(29-16-20)19-10-8-17(9-11-19)12-21(24)25/h12,17-20,22-23H,2-11,13-16H2,1H3.
What are the key properties of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane?
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane has a molecular weight of 416.55 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane is sourced from PubChem (CID 20599480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).