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

C25H40F2O2 — CID 20599677

IUPAC2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESC/C=C/C1CCC(CCC2COC(C3CCC(CCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C25H40F2O2/c1-2-4-19-7-9-21(10-8-19)11-12-22-17-28-25(29-18-22)23-15-13-20(14-16-23)5-3-6-24(26)27/h2,4,6,19-23,25H,3,5,7-18H2,1H3/b4-2+
InChIKeyUBIPFNCQFWKSMS-DUXPYHPUSA-N
MW410.59 g/mol
LogP7.51
Rot. Bonds8

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

2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane (PubChem CID 20599677) has the molecular formula C25H40F2O2 and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane
PubChem CID20599677
Molecular FormulaC25H40F2O2
Molecular Weight410.59 g/mol
Exact Mass410.30
IUPAC Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane
SMILESC/C=C/C1CCC(CCC2COC(C3CCC(CCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C25H40F2O2/c1-2-4-19-7-9-21(10-8-19)11-12-22-17-28-25(29-18-22)23-15-13-20(14-16-23)5-3-6-24(26)27/h2,4,6,19-23,25H,3,5,7-18H2,1H3/b4-2+
InChIKeyUBIPFNCQFWKSMS-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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Related Compounds

2-(2,2-difluoroethenyl)-5-[5-[4-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599448
2-(2,2-Difluoroethenyl)-5-[4-[2-(4-ethenylcyclohexyl)ethyl]cyclohexyl]-1,3-dioxane
CID 20599462
2-(2,2-difluoroethenyl)-5-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599468
2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599479
2-[4-(2,2-Difluoroethenyl)cyclohexyl]-5-(5-heptyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599480
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[5-[(E)-prop-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599482
2-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-5-(4-propylcyclohexyl)-1,3-dioxane
CID 20599485
2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 20599486
2-[2-[4-(2,2-Difluoroethenyl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599487
2-[4-(3,3-Difluoroprop-2-enyl)cyclohexyl]-5-(5-methyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599489
2-[2-[4-(3,3-Difluoroprop-2-enyl)cyclohexyl]ethyl]-5-methyl-1,3-dioxane
CID 20599490
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]-1,3-dioxane
CID 20599493

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane?
The IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane (CID 20599677) is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane is C/C=C/C1CCC(CCC2COC(C3CCC(CCC=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane?
The InChIKey is UBIPFNCQFWKSMS-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H40F2O2/c1-2-4-19-7-9-21(10-8-19)11-12-22-17-28-25(29-18-22)23-15-13-20(14-16-23)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-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane?
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-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-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]-1,3-dioxane is sourced from PubChem (CID 20599677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).