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

C28H44F2O2 — CID 20599511

IUPAC2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(/C=C/C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C28H44F2O2/c1-20-18-31-28(32-19-20)17-7-22-4-10-24(11-5-22)26-14-12-25(13-15-26)23-8-2-21(3-9-23)6-16-27(29)30/h7,16-17,20-26,28H,2-6,8-15,18-19H2,1H3/b17-7+
InChIKeyBAXVLPUJYRHTGU-REZTVBANSA-N
MW450.65 g/mol
LogP8.14
Rot. Bonds6

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

2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane (PubChem CID 20599511) has the molecular formula C28H44F2O2 and a molecular weight of 450.65 g/mol. Its IUPAC name is 2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane
PubChem CID20599511
Molecular FormulaC28H44F2O2
Molecular Weight450.65 g/mol
Exact Mass450.33
IUPAC Name2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane
SMILESCC1COC(/C=C/C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C28H44F2O2/c1-20-18-31-28(32-19-20)17-7-22-4-10-24(11-5-22)26-14-12-25(13-15-26)23-8-2-21(3-9-23)6-16-27(29)30/h7,16-17,20-26,28H,2-6,8-15,18-19H2,1H3/b17-7+
InChIKeyBAXVLPUJYRHTGU-REZTVBANSA-N
XLogP8.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane?
The IUPAC name of 2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane (CID 20599511) is 2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane.
What is the SMILES notation for 2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane?
The canonical SMILES for 2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane is CC1COC(/C=C/C2CCC(C3CCC(C4CCC(CC=C(F)F)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane?
The InChIKey is BAXVLPUJYRHTGU-REZTVBANSA-N. The full InChI is InChI=1S/C28H44F2O2/c1-20-18-31-28(32-19-20)17-7-22-4-10-24(11-5-22)26-14-12-25(13-15-26)23-8-2-21(3-9-23)6-16-27(29)30/h7,16-17,20-26,28H,2-6,8-15,18-19H2,1H3/b17-7+.
What are the key properties of 2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane?
2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane has a molecular weight of 450.65 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-methyl-1,3-dioxane is sourced from PubChem (CID 20599511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).