5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane

C22H36F2O — CID 20599939

IUPAC5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
SMILESCCC/C=C/C1CCC(CCCCC2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C22H36F2O/c1-2-3-4-9-21-15-14-20(17-25-21)8-6-5-7-18-10-12-19(13-11-18)16-22(23)24/h4,9,16,18-21H,2-3,5-8,10-15,17H2,1H3/b9-4+
InChIKeyWYCXFXYVPDUPOQ-RUDMXATFSA-N
MW354.53 g/mol
LogP7.29
Rot. Bonds9

About 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane

5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane (PubChem CID 20599939) has the molecular formula C22H36F2O and a molecular weight of 354.53 g/mol. Its IUPAC name is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane.

Molecular Properties

Compound Name5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
PubChem CID20599939
Molecular FormulaC22H36F2O
Molecular Weight354.53 g/mol
Exact Mass354.27
IUPAC Name5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
SMILESCCC/C=C/C1CCC(CCCCC2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C22H36F2O/c1-2-3-4-9-21-15-14-20(17-25-21)8-6-5-7-18-10-12-19(13-11-18)16-22(23)24/h4,9,16,18-21H,2-3,5-8,10-15,17H2,1H3/b9-4+
InChIKeyWYCXFXYVPDUPOQ-RUDMXATFSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane 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

(2r,4r,4Ar,7r,8ar)-4-fluro-4,7-dimethyl-2-((e)-prop-1-en-1-yl)octahydro-2h-chromene
CID 154573994
1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
2-(2,2-Difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
CID 20599454
2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
CID 20599464
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-(2,2-Difluoroethenyl)-5-[4-(4-propylcyclohexyl)butyl]oxane
CID 20599473
2-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-5-propoxyoxane
CID 20599488
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane
CID 20599509
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 20599556
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]oxane
CID 20599591

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane?
The IUPAC name of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane (CID 20599939) is 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane.
What is the SMILES notation for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane?
The canonical SMILES for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane is CCC/C=C/C1CCC(CCCCC2CCC(C=C(F)F)CC2)CO1.
What is the InChIKey of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane?
The InChIKey is WYCXFXYVPDUPOQ-RUDMXATFSA-N. The full InChI is InChI=1S/C22H36F2O/c1-2-3-4-9-21-15-14-20(17-25-21)8-6-5-7-18-10-12-19(13-11-18)16-22(23)24/h4,9,16,18-21H,2-3,5-8,10-15,17H2,1H3/b9-4+.
What are the key properties of 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane?
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane has a molecular weight of 354.53 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane is sourced from PubChem (CID 20599939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).