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

C25H40F2O2 — CID 20599520

IUPAC2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane
SMILESC/C=C/C1CCC(C2COC(CCC3CCC(CCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C25H40F2O2/c1-2-4-19-11-14-22(15-12-19)23-17-28-25(29-18-23)16-13-21-9-7-20(8-10-21)5-3-6-24(26)27/h2,4,6,19-23,25H,3,5,7-18H2,1H3/b4-2+
InChIKeyGUMONIRNLJWGED-DUXPYHPUSA-N
MW410.59 g/mol
LogP7.51
Rot. Bonds8

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

2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane (PubChem CID 20599520) has the molecular formula C25H40F2O2 and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane
PubChem CID20599520
Molecular FormulaC25H40F2O2
Molecular Weight410.59 g/mol
Exact Mass410.30
IUPAC Name2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane
SMILESC/C=C/C1CCC(C2COC(CCC3CCC(CCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C25H40F2O2/c1-2-4-19-11-14-22(15-12-19)23-17-28-25(29-18-23)16-13-21-9-7-20(8-10-21)5-3-6-24(26)27/h2,4,6,19-23,25H,3,5,7-18H2,1H3/b4-2+
InChIKeyGUMONIRNLJWGED-DUXPYHPUSA-N
XLogP7.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.59
LogP ≤ 57.51
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-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane (CID 20599520) is 2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane is C/C=C/C1CCC(C2COC(CCC3CCC(CCC=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane?
The InChIKey is GUMONIRNLJWGED-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H40F2O2/c1-2-4-19-11-14-22(15-12-19)23-17-28-25(29-18-23)16-13-21-9-7-20(8-10-21)5-3-6-24(26)27/h2,4,6,19-23,25H,3,5,7-18H2,1H3/b4-2+.
What are the key properties of 2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane?
2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane has a molecular weight of 410.59 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 20599520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).