2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene

C26H41F3O — CID 67823799

IUPAC2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2CCC(C3(OC(F)(F)F)C=CC(CC)=CC3)CC2)CC1
InChIInChI=1S/C26H41F3O/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25(30-26(27,28)29)18-16-20(4-2)17-19-25/h16-18,21-24H,3-15,19H2,1-2H3
InChIKeyVSSWBEGRUSQBOJ-UHFFFAOYSA-N
MW426.61 g/mol
LogP8.75
Rot. Bonds8

About 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene

2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene (PubChem CID 67823799) has the molecular formula C26H41F3O and a molecular weight of 426.61 g/mol. Its IUPAC name is 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
PubChem CID67823799
Molecular FormulaC26H41F3O
Molecular Weight426.61 g/mol
Exact Mass426.31
IUPAC Name2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2CCC(C3(OC(F)(F)F)C=CC(CC)=CC3)CC2)CC1
InChIInChI=1S/C26H41F3O/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25(30-26(27,28)29)18-16-20(4-2)17-19-25/h16-18,21-24H,3-15,19H2,1-2H3
InChIKeyVSSWBEGRUSQBOJ-UHFFFAOYSA-N
XLogP8.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(4-propylcyclohexyl)-5-(1,1,2-trifluoroethoxy)-1H-naphthalene
CID 18411070
3-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]-3-(trifluoromethoxy)cyclohexa-1,4-diene
CID 19695391
1-fluoro-6-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,4-diene
CID 19695394
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
5-fluoro-2-(4-propylcyclohexyl)-5-(trifluoromethoxy)-1H-naphthalene
CID 21870069
6,6-Difluoro-2-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-5-methyl-2,3-dihydropyran
CID 53709254
6,6-Difluoro-5-methyl-2-[4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexyl]-2,3-dihydropyran
CID 53984882
6,6-Difluoro-5-methyl-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-dihydropyran
CID 53987618
6,6-Difluoro-5-methyl-2-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2,3-dihydropyran
CID 54228211
2-[4-(3,3-Difluoro-4-methylcyclohexyl)cyclohexyl]-6,6-difluoro-5-methyl-2,3-dihydropyran
CID 54424465

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene (CID 67823799) is 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene is CCCCCC1CCC(C2CCC(C3(OC(F)(F)F)C=CC(CC)=CC3)CC2)CC1.
What is the InChIKey of 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is VSSWBEGRUSQBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3O/c1-3-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)25(30-26(27,28)29)18-16-20(4-2)17-19-25/h16-18,21-24H,3-15,19H2,1-2H3.
What are the key properties of 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene?
2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 426.61 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 67823799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).