4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline

C24H33N — CID 88922256

IUPAC4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline
SMILESC/C=C/C=C1/C=C(/C=C/c2ccc(N(CC)CC)cc2)CC(C)(C)C1
InChIInChI=1S/C24H33N/c1-6-9-10-21-17-22(19-24(4,5)18-21)12-11-20-13-15-23(16-14-20)25(7-2)8-3/h6,9-17H,7-8,18-19H2,1-5H3/b9-6+,12-11+,21-10-
InChIKeyPLNJFMWJYYCNEB-GJJHOQPJSA-N
MW335.54 g/mol
LogP6.79
Rot. Bonds6

About 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline

4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline (PubChem CID 88922256) has the molecular formula C24H33N and a molecular weight of 335.54 g/mol. Its IUPAC name is 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline
PubChem CID88922256
Molecular FormulaC24H33N
Molecular Weight335.54 g/mol
Exact Mass335.26
IUPAC Name4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline
SMILESC/C=C/C=C1/C=C(/C=C/c2ccc(N(CC)CC)cc2)CC(C)(C)C1
InChIInChI=1S/C24H33N/c1-6-9-10-21-17-22(19-24(4,5)18-21)12-11-20-13-15-23(16-14-20)25(7-2)8-3/h6,9-17H,7-8,18-19H2,1-5H3/b9-6+,12-11+,21-10-
InChIKeyPLNJFMWJYYCNEB-GJJHOQPJSA-N
XLogP6.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.54
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline?
The IUPAC name of 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline (CID 88922256) is 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline is C/C=C/C=C1/C=C(/C=C/c2ccc(N(CC)CC)cc2)CC(C)(C)C1.
What is the InChIKey of 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline?
The InChIKey is PLNJFMWJYYCNEB-GJJHOQPJSA-N. The full InChI is InChI=1S/C24H33N/c1-6-9-10-21-17-22(19-24(4,5)18-21)12-11-20-13-15-23(16-14-20)25(7-2)8-3/h6,9-17H,7-8,18-19H2,1-5H3/b9-6+,12-11+,21-10-.
What are the key properties of 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline?
4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 335.54 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(3E)-3-[(E)-but-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 88922256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).