5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane

C25H41FO2 — CID 88978860

IUPAC5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC=CC1CCC(C2COC(C3CCC(C4CCC(CF)CC4)CC3)OC2)CC1
InChIInChI=1S/C25H41FO2/c1-2-18-3-7-22(8-4-18)24-16-27-25(28-17-24)23-13-11-21(12-14-23)20-9-5-19(15-26)6-10-20/h2,18-25H,1,3-17H2
InChIKeyRFBPKQDPEFPKCU-UHFFFAOYSA-N
MW392.60 g/mol
LogP6.55
Rot. Bonds5

About 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane

5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 88978860) has the molecular formula C25H41FO2 and a molecular weight of 392.60 g/mol. Its IUPAC name is 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID88978860
Molecular FormulaC25H41FO2
Molecular Weight392.60 g/mol
Exact Mass392.31
IUPAC Name5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC=CC1CCC(C2COC(C3CCC(C4CCC(CF)CC4)CC3)OC2)CC1
InChIInChI=1S/C25H41FO2/c1-2-18-3-7-22(8-4-18)24-16-27-25(28-17-24)23-13-11-21(12-14-23)20-9-5-19(15-26)6-10-20/h2,18-25H,1,3-17H2
InChIKeyRFBPKQDPEFPKCU-UHFFFAOYSA-N
XLogP6.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
CID 20599587
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane
CID 88978855
5-(4-ethenylphenyl)-2-[2-[4-(fluoromethyl)cyclohexyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 88978797
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
1-(2,2-difluoroethyl)-4-(4-ethenylcyclohexyl)cyclohexane
CID 139748793
5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 18656309
1-[2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]butan-1-ol
CID 70949000
5-(4-ethenylcyclohexyl)-2-[2-(4-propylcyclohexyl)ethenyl]oxane
CID 76840318
4-(4-ethenylcyclohexyl)cyclohexan-1-ol
CID 129130656
5-ethenyl-2-[3-fluoro-4-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]phenyl]-1,3-dioxane
CID 88978813
2-but-3-enyl-5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 59108126

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane (CID 88978860) is 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane is C=CC1CCC(C2COC(C3CCC(C4CCC(CF)CC4)CC3)OC2)CC1.
What is the InChIKey of 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is RFBPKQDPEFPKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41FO2/c1-2-18-3-7-22(8-4-18)24-16-27-25(28-17-24)23-13-11-21(12-14-23)20-9-5-19(15-26)6-10-20/h2,18-25H,1,3-17H2.
What are the key properties of 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 392.60 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenylcyclohexyl)-2-[4-[4-(fluoromethyl)cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 88978860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).