2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane

C25H38F2O — CID 20599589

IUPAC2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane
SMILESC=CCC/C=C/C1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)OC1
InChIInChI=1S/C25H38F2O/c1-2-3-4-5-6-20-9-16-24(28-18-20)23-14-12-22(13-15-23)21-10-7-19(8-11-21)17-25(26)27/h2,5-6,17,19-24H,1,3-4,7-16,18H2/b6-5+
InChIKeyWUISUHANTQPDAC-AATRIKPKSA-N
MW392.57 g/mol
LogP7.70
Rot. Bonds7

About 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane (PubChem CID 20599589) has the molecular formula C25H38F2O and a molecular weight of 392.57 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane
PubChem CID20599589
Molecular FormulaC25H38F2O
Molecular Weight392.57 g/mol
Exact Mass392.29
IUPAC Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane
SMILESC=CCC/C=C/C1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)OC1
InChIInChI=1S/C25H38F2O/c1-2-3-4-5-6-20-9-16-24(28-18-20)23-14-12-22(13-15-23)21-10-7-19(8-11-21)17-25(26)27/h2,5-6,17,19-24H,1,3-4,7-16,18H2/b6-5+
InChIKeyWUISUHANTQPDAC-AATRIKPKSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 57.70
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 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane with MolForge

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Launch Full Analysis

Related Compounds

1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane (CID 20599589) is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane is C=CCC/C=C/C1CCC(C2CCC(C3CCC(C=C(F)F)CC3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane?
The InChIKey is WUISUHANTQPDAC-AATRIKPKSA-N. The full InChI is InChI=1S/C25H38F2O/c1-2-3-4-5-6-20-9-16-24(28-18-20)23-14-12-22(13-15-23)21-10-7-19(8-11-21)17-25(26)27/h2,5-6,17,19-24H,1,3-4,7-16,18H2/b6-5+.
What are the key properties of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane?
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane has a molecular weight of 392.57 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(1E)-hexa-1,5-dienyl]oxane is sourced from PubChem (CID 20599589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).