1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane

C21H33F3O — CID 129130662

IUPAC1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane
SMILESC/C=C(\C=C/CC1CCC(C2CCC(CC)CC2)CC1)OC(F)(F)F
InChIInChI=1S/C21H33F3O/c1-3-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-5-7-20(4-2)25-21(22,23)24/h4-5,7,16-19H,3,6,8-15H2,1-2H3/b7-5-,20-4+
InChIKeyIHYOCCSOWJRWJC-BRWNMRJLSA-N
MW358.49 g/mol
LogP7.40
Rot. Bonds6

About 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane

1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane (PubChem CID 129130662) has the molecular formula C21H33F3O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane
PubChem CID129130662
Molecular FormulaC21H33F3O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane
SMILESC/C=C(\C=C/CC1CCC(C2CCC(CC)CC2)CC1)OC(F)(F)F
InChIInChI=1S/C21H33F3O/c1-3-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-5-7-20(4-2)25-21(22,23)24/h4-5,7,16-19H,3,6,8-15H2,1-2H3/b7-5-,20-4+
InChIKeyIHYOCCSOWJRWJC-BRWNMRJLSA-N
XLogP7.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane (CID 129130662) is 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane is C/C=C(\C=C/CC1CCC(C2CCC(CC)CC2)CC1)OC(F)(F)F.
What is the InChIKey of 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane?
The InChIKey is IHYOCCSOWJRWJC-BRWNMRJLSA-N. The full InChI is InChI=1S/C21H33F3O/c1-3-16-8-12-18(13-9-16)19-14-10-17(11-15-19)6-5-7-20(4-2)25-21(22,23)24/h4-5,7,16-19H,3,6,8-15H2,1-2H3/b7-5-,20-4+.
What are the key properties of 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane?
1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane has a molecular weight of 358.49 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 129130662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).