1-ethyl-3-heptylidenepyrrolidine-2,5-dione

C13H21NO2 — CID 66677803

IUPAC1-ethyl-3-heptylidenepyrrolidine-2,5-dione
SMILESCCCCCCC=C1CC(=O)N(CC)C1=O
InChIInChI=1S/C13H21NO2/c1-3-5-6-7-8-9-11-10-12(15)14(4-2)13(11)16/h9H,3-8,10H2,1-2H3
InChIKeyPBDXUGSZYRYWMI-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.66
Rot. Bonds6

About 1-ethyl-3-heptylidenepyrrolidine-2,5-dione

1-ethyl-3-heptylidenepyrrolidine-2,5-dione (PubChem CID 66677803) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-ethyl-3-heptylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3-heptylidenepyrrolidine-2,5-dione
PubChem CID66677803
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-ethyl-3-heptylidenepyrrolidine-2,5-dione
SMILESCCCCCCC=C1CC(=O)N(CC)C1=O
InChIInChI=1S/C13H21NO2/c1-3-5-6-7-8-9-11-10-12(15)14(4-2)13(11)16/h9H,3-8,10H2,1-2H3
InChIKeyPBDXUGSZYRYWMI-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-ethyl-3-heptylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-ethyl-3-heptylidenepyrrolidine-2,5-dione (CID 66677803) is 1-ethyl-3-heptylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-ethyl-3-heptylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-ethyl-3-heptylidenepyrrolidine-2,5-dione is CCCCCCC=C1CC(=O)N(CC)C1=O.
What is the InChIKey of 1-ethyl-3-heptylidenepyrrolidine-2,5-dione?
The InChIKey is PBDXUGSZYRYWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-5-6-7-8-9-11-10-12(15)14(4-2)13(11)16/h9H,3-8,10H2,1-2H3.
What are the key properties of 1-ethyl-3-heptylidenepyrrolidine-2,5-dione?
1-ethyl-3-heptylidenepyrrolidine-2,5-dione has a molecular weight of 223.32 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 66677803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).