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

C21H33F3O — CID 56612566

IUPAC2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C21H33F3O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)25-16-21(22,23)24/h12-14,17-18,20H,2-11,15-16H2,1H3
InChIKeyMJIQQWHCYXVCQO-UHFFFAOYSA-N
MW358.49 g/mol
LogP6.99
Rot. Bonds9

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

2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (PubChem CID 56612566) has the molecular formula C21H33F3O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
PubChem CID56612566
Molecular FormulaC21H33F3O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
SMILESCCCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1
InChIInChI=1S/C21H33F3O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)25-16-21(22,23)24/h12-14,17-18,20H,2-11,15-16H2,1H3
InChIKeyMJIQQWHCYXVCQO-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 56.99
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene (CID 56612566) is 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is CCCCCCCC1CCC(C2=CCC(OCC(F)(F)F)C=C2)CC1.
What is the InChIKey of 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
The InChIKey is MJIQQWHCYXVCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)25-16-21(22,23)24/h12-14,17-18,20H,2-11,15-16H2,1H3.
What are the key properties of 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene?
2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene has a molecular weight of 358.49 g/mol, XLogP of 6.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56612566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).