5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane

C25H38F2O2 — CID 88978855

IUPAC5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane
SMILESC=CC1COC(C2CCC(C3C=C(F)C(C4CCC(CF)CC4)CC3)CC2)OC1
InChIInChI=1S/C25H38F2O2/c1-2-17-15-28-25(29-16-17)21-9-7-19(8-10-21)22-11-12-23(24(27)13-22)20-5-3-18(14-26)4-6-20/h2,13,17-23,25H,1,3-12,14-16H2
InChIKeyRHJNQBOQNZWZJT-UHFFFAOYSA-N
MW408.57 g/mol
LogP6.62
Rot. Bonds5

About 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane

5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane (PubChem CID 88978855) has the molecular formula C25H38F2O2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane
PubChem CID88978855
Molecular FormulaC25H38F2O2
Molecular Weight408.57 g/mol
Exact Mass408.28
IUPAC Name5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane
SMILESC=CC1COC(C2CCC(C3C=C(F)C(C4CCC(CF)CC4)CC3)CC2)OC1
InChIInChI=1S/C25H38F2O2/c1-2-17-15-28-25(29-16-17)21-9-7-19(8-10-21)22-11-12-23(24(27)13-22)20-5-3-18(14-26)4-6-20/h2,13,17-23,25H,1,3-12,14-16H2
InChIKeyRHJNQBOQNZWZJT-UHFFFAOYSA-N
XLogP6.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane with MolForge

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Related Compounds

5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 88978860
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]phenyl]cyclohexyl]-1,3-dioxane
CID 88978808
5-ethenyl-2-[4-[2-[4-[4-(fluoromethyl)cyclohexyl]phenyl]ethynyl]cyclohexyl]-1,3-dioxane
CID 88978863
5-ethenyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 149357112
5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813
5-(4-ethenylphenyl)-2-[2-[4-(fluoromethyl)cyclohexyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 88978797
2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70797606
2-[4-[4-[4-[chloro(difluoro)methyl]-3,5-difluorophenyl]cyclohexyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 20653842
5-ethenyl-2-[4-[4-[2-[2-[4-[4-(5-ethenyl-1,3-dioxan-2-yl)cyclohexyl]-2-fluorophenyl]ethoxy]ethyl]-3-fluorophenyl]cyclohexyl]-1,3-dioxane
CID 140976217
5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892
2-[4-[[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-5-ethenyl-1,3-dioxane
CID 122577184
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
CID 20599587

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane (CID 88978855) is 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane is C=CC1COC(C2CCC(C3C=C(F)C(C4CCC(CF)CC4)CC3)CC2)OC1.
What is the InChIKey of 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane?
The InChIKey is RHJNQBOQNZWZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F2O2/c1-2-17-15-28-25(29-16-17)21-9-7-19(8-10-21)22-11-12-23(24(27)13-22)20-5-3-18(14-26)4-6-20/h2,13,17-23,25H,1,3-12,14-16H2.
What are the key properties of 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane?
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane has a molecular weight of 408.57 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 88978855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).