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

C18H26N2O2 — CID 6533249

IUPAC(6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one
SMILESCN(C)/C=C/C=C/C(=O)C1CCC/C(=C\C=C\N(C)C)C1=O
InChIInChI=1S/C18H26N2O2/c1-19(2)13-6-5-12-17(21)16-11-7-9-15(18(16)22)10-8-14-20(3)4/h5-6,8,10,12-14,16H,7,9,11H2,1-4H3/b12-5+,13-6+,14-8+,15-10+
InChIKeyJGRQCYCZQOWESW-ZDAHJEJDSA-N
MW302.42 g/mol
LogP2.56
Rot. Bonds6

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

(6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one (PubChem CID 6533249) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one
PubChem CID6533249
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one
SMILESCN(C)/C=C/C=C/C(=O)C1CCC/C(=C\C=C\N(C)C)C1=O
InChIInChI=1S/C18H26N2O2/c1-19(2)13-6-5-12-17(21)16-11-7-9-15(18(16)22)10-8-14-20(3)4/h5-6,8,10,12-14,16H,7,9,11H2,1-4H3/b12-5+,13-6+,14-8+,15-10+
InChIKeyJGRQCYCZQOWESW-ZDAHJEJDSA-N
XLogP2.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one?
The IUPAC name of (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one (CID 6533249) is (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one.
What is the SMILES notation for (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one?
The canonical SMILES for (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one is CN(C)/C=C/C=C/C(=O)C1CCC/C(=C\C=C\N(C)C)C1=O.
What is the InChIKey of (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one?
The InChIKey is JGRQCYCZQOWESW-ZDAHJEJDSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-19(2)13-6-5-12-17(21)16-11-7-9-15(18(16)22)10-8-14-20(3)4/h5-6,8,10,12-14,16H,7,9,11H2,1-4H3/b12-5+,13-6+,14-8+,15-10+.
What are the key properties of (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one?
(6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-[(2E,4E)-5-(dimethylamino)penta-2,4-dienoyl]-6-[(E)-3-(dimethylamino)prop-2-enylidene]cyclohexan-1-one is sourced from PubChem (CID 6533249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).