(3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene

C22H31F3O — CID 145066015

IUPAC(3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene
SMILESFC(F)(F)OC1=CC/C=C(/C2CCC(C3CCCCCC3)CC2)C/C=C\1
InChIInChI=1S/C22H31F3O/c23-22(24,25)26-21-11-5-9-18(10-6-12-21)20-15-13-19(14-16-20)17-7-3-1-2-4-8-17/h5,10-12,17,19-20H,1-4,6-9,13-16H2/b11-5-,18-10+,21-12?
InChIKeyMJPHNPWGAHEIEC-KJNQJNSESA-N
MW368.48 g/mol
LogP7.46
Rot. Bonds3

About (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene

(3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene (PubChem CID 145066015) has the molecular formula C22H31F3O and a molecular weight of 368.48 g/mol. Its IUPAC name is (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene.

Molecular Properties

Compound Name(3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene
PubChem CID145066015
Molecular FormulaC22H31F3O
Molecular Weight368.48 g/mol
Exact Mass368.23
IUPAC Name(3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene
SMILESFC(F)(F)OC1=CC/C=C(/C2CCC(C3CCCCCC3)CC2)C/C=C\1
InChIInChI=1S/C22H31F3O/c23-22(24,25)26-21-11-5-9-18(10-6-12-21)20-15-13-19(14-16-20)17-7-3-1-2-4-8-17/h5,10-12,17,19-20H,1-4,6-9,13-16H2/b11-5-,18-10+,21-12?
InChIKeyMJPHNPWGAHEIEC-KJNQJNSESA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene?
The IUPAC name of (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene (CID 145066015) is (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene.
What is the SMILES notation for (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene?
The canonical SMILES for (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene is FC(F)(F)OC1=CC/C=C(/C2CCC(C3CCCCCC3)CC2)C/C=C\1.
What is the InChIKey of (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene?
The InChIKey is MJPHNPWGAHEIEC-KJNQJNSESA-N. The full InChI is InChI=1S/C22H31F3O/c23-22(24,25)26-21-11-5-9-18(10-6-12-21)20-15-13-19(14-16-20)17-7-3-1-2-4-8-17/h5,10-12,17,19-20H,1-4,6-9,13-16H2/b11-5-,18-10+,21-12?.
What are the key properties of (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene?
(3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene has a molecular weight of 368.48 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-6-(4-cycloheptylcyclohexyl)-2-(trifluoromethoxy)cycloocta-1,3,6-triene is sourced from PubChem (CID 145066015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).