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

C20H32F2O2 — CID 20599752

IUPAC2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane
SMILESCC/C=C/C1OCC(CCCCC2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C20H32F2O2/c1-2-3-8-20-23-14-18(15-24-20)7-5-4-6-16-9-11-17(12-10-16)13-19(21)22/h3,8,13,16-18,20H,2,4-7,9-12,14-15H2,1H3/b8-3+
InChIKeyBMLMPMLEIXCFBK-FPYGCLRLSA-N
MW342.47 g/mol
LogP6.09
Rot. Bonds8

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

2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane (PubChem CID 20599752) has the molecular formula C20H32F2O2 and a molecular weight of 342.47 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane
PubChem CID20599752
Molecular FormulaC20H32F2O2
Molecular Weight342.47 g/mol
Exact Mass342.24
IUPAC Name2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane
SMILESCC/C=C/C1OCC(CCCCC2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C20H32F2O2/c1-2-3-8-20-23-14-18(15-24-20)7-5-4-6-16-9-11-17(12-10-16)13-19(21)22/h3,8,13,16-18,20H,2,4-7,9-12,14-15H2,1H3/b8-3+
InChIKeyBMLMPMLEIXCFBK-FPYGCLRLSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.47
LogP ≤ 56.09
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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Related Compounds

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
2-(2,2-Difluoroethenyl)-5-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane
CID 20599462
2-(2,2-difluoroethenyl)-5-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599468
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-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599486
2-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599487
2-[2-[4-(3,3-Difluoroprop-2-enyl)cyclohexyl]ethyl]-5-methyl-1,3-dioxane
CID 20599490
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599507
2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane
CID 20599511
2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane
CID 20599514
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599517

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane?
The IUPAC name of 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane (CID 20599752) is 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane.
What is the SMILES notation for 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane?
The canonical SMILES for 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane is CC/C=C/C1OCC(CCCCC2CCC(C=C(F)F)CC2)CO1.
What is the InChIKey of 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane?
The InChIKey is BMLMPMLEIXCFBK-FPYGCLRLSA-N. The full InChI is InChI=1S/C20H32F2O2/c1-2-3-8-20-23-14-18(15-24-20)7-5-4-6-16-9-11-17(12-10-16)13-19(21)22/h3,8,13,16-18,20H,2,4-7,9-12,14-15H2,1H3/b8-3+.
What are the key properties of 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane?
2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane has a molecular weight of 342.47 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-1,3-dioxane is sourced from PubChem (CID 20599752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).