(2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one

C18H26N2O — CID 5337820

IUPAC(2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one
SMILESCN(C)/C=C/C=C/C=C1\CCC/C(=C\C=C\N(C)C)C1=O
InChIInChI=1S/C18H26N2O/c1-19(2)14-7-5-6-10-16-11-8-12-17(18(16)21)13-9-15-20(3)4/h5-7,9-10,13-15H,8,11-12H2,1-4H3/b6-5+,14-7+,15-9+,16-10+,17-13+
InChIKeyNRJNKEWIQGWMPD-SUMPGDTDSA-N
MW286.42 g/mol
LogP3.30
Rot. Bonds5

About (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one

(2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one (PubChem CID 5337820) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one
PubChem CID5337820
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one
SMILESCN(C)/C=C/C=C/C=C1\CCC/C(=C\C=C\N(C)C)C1=O
InChIInChI=1S/C18H26N2O/c1-19(2)14-7-5-6-10-16-11-8-12-17(18(16)21)13-9-15-20(3)4/h5-7,9-10,13-15H,8,11-12H2,1-4H3/b6-5+,14-7+,15-9+,16-10+,17-13+
InChIKeyNRJNKEWIQGWMPD-SUMPGDTDSA-N
XLogP3.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one (CID 5337820) is (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one is CN(C)/C=C/C=C/C=C1\CCC/C(=C\C=C\N(C)C)C1=O.
What is the InChIKey of (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one?
The InChIKey is NRJNKEWIQGWMPD-SUMPGDTDSA-N. The full InChI is InChI=1S/C18H26N2O/c1-19(2)14-7-5-6-10-16-11-8-12-17(18(16)21)13-9-15-20(3)4/h5-7,9-10,13-15H,8,11-12H2,1-4H3/b6-5+,14-7+,15-9+,16-10+,17-13+.
What are the key properties of (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one?
(2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one has a molecular weight of 286.42 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienylidene]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one is sourced from PubChem (CID 5337820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).