2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane

C29H46F2O — CID 20599644

IUPAC2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane
SMILESC=CC1CCC(C2CCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C29H46F2O/c1-2-21-8-19-28(32-20-21)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-6-22(7-10-23)4-3-5-29(30)31/h2,5,21-28H,1,3-4,6-20H2
InChIKeyKIXDROAMUVXEGO-UHFFFAOYSA-N
MW448.68 g/mol
LogP8.95
Rot. Bonds7

About 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane

2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane (PubChem CID 20599644) has the molecular formula C29H46F2O and a molecular weight of 448.68 g/mol. Its IUPAC name is 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane.

Molecular Properties

Compound Name2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane
PubChem CID20599644
Molecular FormulaC29H46F2O
Molecular Weight448.68 g/mol
Exact Mass448.35
IUPAC Name2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane
SMILESC=CC1CCC(C2CCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C29H46F2O/c1-2-21-8-19-28(32-20-21)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-6-22(7-10-23)4-3-5-29(30)31/h2,5,21-28H,1,3-4,6-20H2
InChIKeyKIXDROAMUVXEGO-UHFFFAOYSA-N
XLogP8.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane with MolForge

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Related Compounds

5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
CID 20599988
5-ethenyl-2-(4-iodocyclohexyl)oxane
CID 143210094
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
CID 20599964
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-propyloxane
CID 20599558
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 20600013
1-decyl-4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexane
CID 19842816
5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane
CID 58535399
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599518
4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one
CID 20599809
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599897
2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-1,3-dioxane
CID 20599519

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane?
The IUPAC name of 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane (CID 20599644) is 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane.
What is the SMILES notation for 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane?
The canonical SMILES for 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane is C=CC1CCC(C2CCC(C3CCC(C4CCC(CCC=C(F)F)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane?
The InChIKey is KIXDROAMUVXEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F2O/c1-2-21-8-19-28(32-20-21)27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-6-22(7-10-23)4-3-5-29(30)31/h2,5,21-28H,1,3-4,6-20H2.
What are the key properties of 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane?
2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane has a molecular weight of 448.68 g/mol, XLogP of 8.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane is sourced from PubChem (CID 20599644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).