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

C28H46F2O2 — CID 20599972

IUPAC5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1OCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C28H46F2O2/c1-2-3-4-9-28-31-20-24(21-32-28)8-6-5-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)14-19-27(29)30/h4,9,19,22-26,28H,2-3,5-8,10-18,20-21H2,1H3/b9-4+
InChIKeyAYKYNKFEPMGJQU-RUDMXATFSA-N
MW452.67 g/mol
LogP8.68
Rot. Bonds11

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

5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane (PubChem CID 20599972) has the molecular formula C28H46F2O2 and a molecular weight of 452.67 g/mol. Its IUPAC name is 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane
PubChem CID20599972
Molecular FormulaC28H46F2O2
Molecular Weight452.67 g/mol
Exact Mass452.35
IUPAC Name5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane
SMILESCCC/C=C/C1OCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1
InChIInChI=1S/C28H46F2O2/c1-2-3-4-9-28-31-20-24(21-32-28)8-6-5-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)14-19-27(29)30/h4,9,19,22-26,28H,2-3,5-8,10-18,20-21H2,1H3/b9-4+
InChIKeyAYKYNKFEPMGJQU-RUDMXATFSA-N
XLogP8.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 58.68
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-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane?
The IUPAC name of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane (CID 20599972) is 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane.
What is the SMILES notation for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane?
The canonical SMILES for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane is CCC/C=C/C1OCC(CCCCC2CCC(C3CCC(CC=C(F)F)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane?
The InChIKey is AYKYNKFEPMGJQU-RUDMXATFSA-N. The full InChI is InChI=1S/C28H46F2O2/c1-2-3-4-9-28-31-20-24(21-32-28)8-6-5-7-22-10-15-25(16-11-22)26-17-12-23(13-18-26)14-19-27(29)30/h4,9,19,22-26,28H,2-3,5-8,10-18,20-21H2,1H3/b9-4+.
What are the key properties of 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane?
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane has a molecular weight of 452.67 g/mol, XLogP of 8.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).