2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane

C24H38F2O3 — CID 20599514

IUPAC2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane
SMILESCCOC1COC(/C=C/C2CCC(C3CCC(CCC=C(F)F)CC3)CC2)OC1
InChIInChI=1S/C24H38F2O3/c1-2-27-22-16-28-24(29-17-22)15-10-19-8-13-21(14-9-19)20-11-6-18(7-12-20)4-3-5-23(25)26/h5,10,15,18-22,24H,2-4,6-9,11-14,16-17H2,1H3/b15-10+
InChIKeyUCDZLGUBFKVOII-XNTDXEJSSA-N
MW412.56 g/mol
LogP6.49
Rot. Bonds8

About 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane

2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane (PubChem CID 20599514) has the molecular formula C24H38F2O3 and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane
PubChem CID20599514
Molecular FormulaC24H38F2O3
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane
SMILESCCOC1COC(/C=C/C2CCC(C3CCC(CCC=C(F)F)CC3)CC2)OC1
InChIInChI=1S/C24H38F2O3/c1-2-27-22-16-28-24(29-17-22)15-10-19-8-13-21(14-9-19)20-11-6-18(7-12-20)4-3-5-23(25)26/h5,10,15,18-22,24H,2-4,6-9,11-14,16-17H2,1H3/b15-10+
InChIKeyUCDZLGUBFKVOII-XNTDXEJSSA-N
XLogP6.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane?
The IUPAC name of 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane (CID 20599514) is 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane.
What is the SMILES notation for 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane?
The canonical SMILES for 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane is CCOC1COC(/C=C/C2CCC(C3CCC(CCC=C(F)F)CC3)CC2)OC1.
What is the InChIKey of 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane?
The InChIKey is UCDZLGUBFKVOII-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H38F2O3/c1-2-27-22-16-28-24(29-17-22)15-10-19-8-13-21(14-9-19)20-11-6-18(7-12-20)4-3-5-23(25)26/h5,10,15,18-22,24H,2-4,6-9,11-14,16-17H2,1H3/b15-10+.
What are the key properties of 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane?
2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane has a molecular weight of 412.56 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]ethenyl]-5-ethoxy-1,3-dioxane is sourced from PubChem (CID 20599514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).