5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane

C26H42F2O3 — CID 20599935

IUPAC5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1OCC(C2CCC(CCCOC3CCC(C=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C26H42F2O3/c1-2-3-4-7-26-30-18-23(19-31-26)22-12-8-20(9-13-22)6-5-16-29-24-14-10-21(11-15-24)17-25(27)28/h2-3,17,20-24,26H,4-16,18-19H2,1H3/b3-2+
InChIKeyFRYIGJBXDUAEGB-NSCUHMNNSA-N
MW440.62 g/mol
LogP7.27
Rot. Bonds10

About 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane

5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 20599935) has the molecular formula C26H42F2O3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID20599935
Molecular FormulaC26H42F2O3
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1OCC(C2CCC(CCCOC3CCC(C=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C26H42F2O3/c1-2-3-4-7-26-30-18-23(19-31-26)22-12-8-20(9-13-22)6-5-16-29-24-14-10-21(11-15-24)17-25(27)28/h2-3,17,20-24,26H,4-16,18-19H2,1H3/b3-2+
InChIKeyFRYIGJBXDUAEGB-NSCUHMNNSA-N
XLogP7.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane (CID 20599935) is 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1OCC(C2CCC(CCCOC3CCC(C=C(F)F)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is FRYIGJBXDUAEGB-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H42F2O3/c1-2-3-4-7-26-30-18-23(19-31-26)22-12-8-20(9-13-22)6-5-16-29-24-14-10-21(11-15-24)17-25(27)28/h2-3,17,20-24,26H,4-16,18-19H2,1H3/b3-2+.
What are the key properties of 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane?
5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 440.62 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(2,2-difluoroethenyl)cyclohexyl]oxypropyl]cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 20599935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).