(3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione

C15H17NO2 — CID 129267324

IUPAC(3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione
SMILESC=C/C=C(\C=C/C)N1C(=O)C(=C/C)/C(=C\C)C1=O
InChIInChI=1S/C15H17NO2/c1-5-9-11(10-6-2)16-14(17)12(7-3)13(8-4)15(16)18/h5-10H,1H2,2-4H3/b10-6-,11-9+,12-7+,13-8+
InChIKeyINEPLRXQGMFGMS-OHRZHIKPSA-N
MW243.31 g/mol
LogP2.89
Rot. Bonds3

About (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione

(3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione (PubChem CID 129267324) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione
PubChem CID129267324
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name(3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione
SMILESC=C/C=C(\C=C/C)N1C(=O)C(=C/C)/C(=C\C)C1=O
InChIInChI=1S/C15H17NO2/c1-5-9-11(10-6-2)16-14(17)12(7-3)13(8-4)15(16)18/h5-10H,1H2,2-4H3/b10-6-,11-9+,12-7+,13-8+
InChIKeyINEPLRXQGMFGMS-OHRZHIKPSA-N
XLogP2.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione (CID 129267324) is (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione is C=C/C=C(\C=C/C)N1C(=O)C(=C/C)/C(=C\C)C1=O.
What is the InChIKey of (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione?
The InChIKey is INEPLRXQGMFGMS-OHRZHIKPSA-N. The full InChI is InChI=1S/C15H17NO2/c1-5-9-11(10-6-2)16-14(17)12(7-3)13(8-4)15(16)18/h5-10H,1H2,2-4H3/b10-6-,11-9+,12-7+,13-8+.
What are the key properties of (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione?
(3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione has a molecular weight of 243.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3,4-di(ethylidene)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 129267324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).