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

C13H23NO2 — CID 512842

IUPAC3-methyl-1-octylpyrrolidine-2,5-dione
SMILESCCCCCCCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C13H23NO2/c1-3-4-5-6-7-8-9-14-12(15)10-11(2)13(14)16/h11H,3-10H2,1-2H3
InChIKeyUDIRQCRJFKMTFL-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.74
Rot. Bonds7

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

3-methyl-1-octylpyrrolidine-2,5-dione (PubChem CID 512842) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-methyl-1-octylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-octylpyrrolidine-2,5-dione
PubChem CID512842
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-methyl-1-octylpyrrolidine-2,5-dione
SMILESCCCCCCCCN1C(=O)CC(C)C1=O
InChIInChI=1S/C13H23NO2/c1-3-4-5-6-7-8-9-14-12(15)10-11(2)13(14)16/h11H,3-10H2,1-2H3
InChIKeyUDIRQCRJFKMTFL-UHFFFAOYSA-N
XLogP2.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-octylpyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-1-octylpyrrolidine-2,5-dione (CID 512842) is 3-methyl-1-octylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-1-octylpyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-1-octylpyrrolidine-2,5-dione is CCCCCCCCN1C(=O)CC(C)C1=O.
What is the InChIKey of 3-methyl-1-octylpyrrolidine-2,5-dione?
The InChIKey is UDIRQCRJFKMTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-4-5-6-7-8-9-14-12(15)10-11(2)13(14)16/h11H,3-10H2,1-2H3.
What are the key properties of 3-methyl-1-octylpyrrolidine-2,5-dione?
3-methyl-1-octylpyrrolidine-2,5-dione has a molecular weight of 225.33 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-octylpyrrolidine-2,5-dione is sourced from PubChem (CID 512842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).