3-Methylene-1-octylpyrrolidine-2,5-dione

C13H21NO2 — CID 512827

IUPAC3-methylidene-1-octylpyrrolidine-2,5-dione
SMILESCCCCCCCCN1C(=O)CC(=C)C1=O
InChIInChI=1S/C13H21NO2/c1-3-4-5-6-7-8-9-14-12(15)10-11(2)13(14)16/h2-10H2,1H3
InChIKeyRDRWAAIUFCYJPH-UHFFFAOYSA-N
MW223.31 g/mol
LogP3.20
Rot. Bonds7

About 3-Methylene-1-octylpyrrolidine-2,5-dione

3-Methylene-1-octylpyrrolidine-2,5-dione (PubChem CID 512827) has the molecular formula C13H21NO2 and a molecular weight of 223.31 g/mol. Its IUPAC name is 3-methylidene-1-octylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-Methylene-1-octylpyrrolidine-2,5-dione
PubChem CID512827
Molecular FormulaC13H21NO2
Molecular Weight223.31 g/mol
Exact Mass223.16
IUPAC Name3-methylidene-1-octylpyrrolidine-2,5-dione
SMILESCCCCCCCCN1C(=O)CC(=C)C1=O
InChIInChI=1S/C13H21NO2/c1-3-4-5-6-7-8-9-14-12(15)10-11(2)13(14)16/h2-10H2,1H3
InChIKeyRDRWAAIUFCYJPH-UHFFFAOYSA-N
XLogP3.20
TPSA37.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity284

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.31
LogP ≤ 53.20
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 3-Methylene-1-octylpyrrolidine-2,5-dione?
The IUPAC name of 3-Methylene-1-octylpyrrolidine-2,5-dione (CID 512827) is 3-methylidene-1-octylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-Methylene-1-octylpyrrolidine-2,5-dione?
The canonical SMILES for 3-Methylene-1-octylpyrrolidine-2,5-dione is CCCCCCCCN1C(=O)CC(=C)C1=O.
What is the InChIKey of 3-Methylene-1-octylpyrrolidine-2,5-dione?
The InChIKey is RDRWAAIUFCYJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-4-5-6-7-8-9-14-12(15)10-11(2)13(14)16/h2-10H2,1H3.
What are the key properties of 3-Methylene-1-octylpyrrolidine-2,5-dione?
3-Methylene-1-octylpyrrolidine-2,5-dione has a molecular weight of 223.31 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Methylene-1-octylpyrrolidine-2,5-dione is sourced from PubChem (CID 512827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).