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

C22H35F3O — CID 56624612

IUPAC2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C22H35F3O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)26-17-22(23,24)25/h13-15,18-19,21H,2-12,16-17H2,1H3
InChIKeyHXZFXGLPBQIOKO-UHFFFAOYSA-N
MW372.52 g/mol
LogP7.38
Rot. Bonds10

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

2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 56624612) has the molecular formula C22H35F3O and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID56624612
Molecular FormulaC22H35F3O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C22H35F3O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)26-17-22(23,24)25/h13-15,18-19,21H,2-12,16-17H2,1H3
InChIKeyHXZFXGLPBQIOKO-UHFFFAOYSA-N
XLogP7.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 57.38
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-ethoxy-2-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 59015301
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
CID 139627527
5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 139627532
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56611565
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 139627529
1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
CID 23197826
2-(4-butylcyclohexyl)-5-methylcyclohexa-1,3-diene
CID 139627561
5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56623730
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
tetradecane;undecylcyclopropane
CID 173215670
1-dodecyl-4-pentadecylcyclohexane
CID 123560684

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 56624612) is 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is HXZFXGLPBQIOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)26-17-22(23,24)25/h13-15,18-19,21H,2-12,16-17H2,1H3.
What are the key properties of 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 372.52 g/mol, XLogP of 7.38, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56624612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).