1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione

C13H21NO2 — CID 22245524

IUPAC1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(CC(CC)CCCC)C1=O
InChIInChI=1S/C13H21NO2/c1-4-6-7-11(5-2)9-14-12(15)8-10(3)13(14)16/h11H,3-9H2,1-2H3
InChIKeyOAAPNVDBXOYSID-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.52
Rot. Bonds6

About 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione

1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione (PubChem CID 22245524) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione
PubChem CID22245524
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione
SMILESC=C1CC(=O)N(CC(CC)CCCC)C1=O
InChIInChI=1S/C13H21NO2/c1-4-6-7-11(5-2)9-14-12(15)8-10(3)13(14)16/h11H,3-9H2,1-2H3
InChIKeyOAAPNVDBXOYSID-UHFFFAOYSA-N
XLogP2.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione (CID 22245524) is 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione is C=C1CC(=O)N(CC(CC)CCCC)C1=O.
What is the InChIKey of 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione?
The InChIKey is OAAPNVDBXOYSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-6-7-11(5-2)9-14-12(15)8-10(3)13(14)16/h11H,3-9H2,1-2H3.
What are the key properties of 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione?
1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-methylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 22245524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).