2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane

C30H48F2O2 — CID 20599509

IUPAC2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane
SMILESCCCOC1CCC(/C=C/C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C30H48F2O2/c1-2-19-33-29-18-17-28(34-21-29)16-7-22-3-8-24(9-4-22)26-12-14-27(15-13-26)25-10-5-23(6-11-25)20-30(31)32/h7,16,20,22-29H,2-6,8-15,17-19,21H2,1H3/b16-7+
InChIKeyXEKGGPLFZPMGPY-FRKPEAEDSA-N
MW478.71 g/mol
LogP8.72
Rot. Bonds8

About 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane

2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane (PubChem CID 20599509) has the molecular formula C30H48F2O2 and a molecular weight of 478.71 g/mol. Its IUPAC name is 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane.

Molecular Properties

Compound Name2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane
PubChem CID20599509
Molecular FormulaC30H48F2O2
Molecular Weight478.71 g/mol
Exact Mass478.36
IUPAC Name2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane
SMILESCCCOC1CCC(/C=C/C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1
InChIInChI=1S/C30H48F2O2/c1-2-19-33-29-18-17-28(34-21-29)16-7-22-3-8-24(9-4-22)26-12-14-27(15-13-26)25-10-5-23(6-11-25)20-30(31)32/h7,16,20,22-29H,2-6,8-15,17-19,21H2,1H3/b16-7+
InChIKeyXEKGGPLFZPMGPY-FRKPEAEDSA-N
XLogP8.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
CID 20599552
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 130414636
1-[(E)-pent-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19380462
5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane
CID 162548124
1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane
CID 130414821
5-(oxiran-2-yl)-2-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]oxane
CID 89008539
1-(2,2-difluoroethenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 22011587
1-prop-1-enyl-4-propoxycyclohexane
CID 54480397
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
5-(4-ethenylcyclohexyl)-2-[2-(4-propylcyclohexyl)ethenyl]oxane
CID 76840318
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane?
The IUPAC name of 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane (CID 20599509) is 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane.
What is the SMILES notation for 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane?
The canonical SMILES for 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane is CCCOC1CCC(/C=C/C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane?
The InChIKey is XEKGGPLFZPMGPY-FRKPEAEDSA-N. The full InChI is InChI=1S/C30H48F2O2/c1-2-19-33-29-18-17-28(34-21-29)16-7-22-3-8-24(9-4-22)26-12-14-27(15-13-26)25-10-5-23(6-11-25)20-30(31)32/h7,16,20,22-29H,2-6,8-15,17-19,21H2,1H3/b16-7+.
What are the key properties of 2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane?
2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane has a molecular weight of 478.71 g/mol, XLogP of 8.72, 8 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-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane is sourced from PubChem (CID 20599509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).