(3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione

C15H15NO4 — CID 146263854

IUPAC(3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1/C(=O)N(C2CCC(=O)CC2=O)C(=O)/C1=C/C
InChIInChI=1S/C15H15NO4/c1-3-5-11-10(4-2)14(19)16(15(11)20)12-7-6-9(17)8-13(12)18/h3-5,12H,1,6-8H2,2H3/b10-4+,11-5+
InChIKeyIUVSHQVHEYFKDM-ZVSIBQGLSA-N
MW273.29 g/mol
LogP1.10
Rot. Bonds2

About (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione

(3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione (PubChem CID 146263854) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
PubChem CID146263854
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione
SMILESC=C/C=C1/C(=O)N(C2CCC(=O)CC2=O)C(=O)/C1=C/C
InChIInChI=1S/C15H15NO4/c1-3-5-11-10(4-2)14(19)16(15(11)20)12-7-6-9(17)8-13(12)18/h3-5,12H,1,6-8H2,2H3/b10-4+,11-5+
InChIKeyIUVSHQVHEYFKDM-ZVSIBQGLSA-N
XLogP1.10
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.10
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The IUPAC name of (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione (CID 146263854) is (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione.
What is the SMILES notation for (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The canonical SMILES for (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione is C=C/C=C1/C(=O)N(C2CCC(=O)CC2=O)C(=O)/C1=C/C.
What is the InChIKey of (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
The InChIKey is IUVSHQVHEYFKDM-ZVSIBQGLSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-5-11-10(4-2)14(19)16(15(11)20)12-7-6-9(17)8-13(12)18/h3-5,12H,1,6-8H2,2H3/b10-4+,11-5+.
What are the key properties of (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione?
(3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione has a molecular weight of 273.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-1-(2,4-dioxocyclohexyl)-3-ethylidene-4-prop-2-enylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 146263854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).