ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione

C13H21NO2 — CID 142133456

IUPACethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione
SMILESC=C/C=C\C=C/C.CC.O=C1CCC(=O)N1
InChIInChI=1S/C7H10.C4H5NO2.C2H6/c1-3-5-7-6-4-2;6-3-1-2-4(7)5-3;1-2/h3-7H,1H2,2H3;1-2H2,(H,5,6,7);1-2H3/b6-4-,7-5-;;
InChIKeyGTDGXKYNLZZPOY-RVMHNBBFSA-N
MW223.32 g/mol
LogP2.75
Rot. Bonds2

About ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione

ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione (PubChem CID 142133456) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione.

Molecular Properties

Compound Nameethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione
PubChem CID142133456
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione
SMILESC=C/C=C\C=C/C.CC.O=C1CCC(=O)N1
InChIInChI=1S/C7H10.C4H5NO2.C2H6/c1-3-5-7-6-4-2;6-3-1-2-4(7)5-3;1-2/h3-7H,1H2,2H3;1-2H2,(H,5,6,7);1-2H3/b6-4-,7-5-;;
InChIKeyGTDGXKYNLZZPOY-RVMHNBBFSA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione?
The IUPAC name of ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione (CID 142133456) is ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione.
What is the SMILES notation for ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione?
The canonical SMILES for ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione is C=C/C=C\C=C/C.CC.O=C1CCC(=O)N1.
What is the InChIKey of ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione?
The InChIKey is GTDGXKYNLZZPOY-RVMHNBBFSA-N. The full InChI is InChI=1S/C7H10.C4H5NO2.C2H6/c1-3-5-7-6-4-2;6-3-1-2-4(7)5-3;1-2/h3-7H,1H2,2H3;1-2H2,(H,5,6,7);1-2H3/b6-4-,7-5-;;.
What are the key properties of ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione?
ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-hepta-1,3,5-triene;pyrrolidine-2,5-dione is sourced from PubChem (CID 142133456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).