2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

C28H45F3O — CID 67866032

IUPAC2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C28H45F3O/c1-2-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19-27(20-18-26)32-21-28(29,30)31/h17-19,22-25,27H,2-16,20-21H2,1H3
InChIKeyYUTOUMXPRZDDCR-UHFFFAOYSA-N
MW454.66 g/mol
LogP9.18
Rot. Bonds11

About 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene

2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 67866032) has the molecular formula C28H45F3O and a molecular weight of 454.66 g/mol. Its IUPAC name is 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID67866032
Molecular FormulaC28H45F3O
Molecular Weight454.66 g/mol
Exact Mass454.34
IUPAC Name2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1
InChIInChI=1S/C28H45F3O/c1-2-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19-27(20-18-26)32-21-28(29,30)31/h17-19,22-25,27H,2-16,20-21H2,1H3
InChIKeyYUTOUMXPRZDDCR-UHFFFAOYSA-N
XLogP9.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene with MolForge

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Related Compounds

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-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599973
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
6,6-Difluoro-2-[4-(3-fluoro-4-methylcyclohex-3-en-1-yl)cyclohexyl]-5-methyl-2,3-dihydropyran
CID 53709254
2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
1-Cyclohexyl-4-(4-ethoxy-5,5,5-trifluoropent-1-enyl)cyclohexane
CID 53842951
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
1-Cyclohexyl-4-(5,5,5-trifluoro-4-propoxypent-1-enyl)cyclohexane
CID 54396473
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-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 67866032) is 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCCCCCC1CCC(C2CCC(C3=CCC(OCC(F)(F)F)C=C3)CC2)CC1.
What is the InChIKey of 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is YUTOUMXPRZDDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45F3O/c1-2-3-4-5-6-7-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-19-27(20-18-26)32-21-28(29,30)31/h17-19,22-25,27H,2-16,20-21H2,1H3.
What are the key properties of 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 454.66 g/mol, XLogP of 9.18, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-octylcyclohexyl)cyclohexyl]-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 67866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).