3-heptanoyl-1-methylpyrrolidine-2,5-dione

C12H19NO3 — CID 138963368

IUPAC3-heptanoyl-1-methylpyrrolidine-2,5-dione
SMILESCCCCCCC(=O)C1CC(=O)N(C)C1=O
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-7-10(14)9-8-11(15)13(2)12(9)16/h9H,3-8H2,1-2H3
InChIKeyZUCULLZZMFMBOG-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.53
Rot. Bonds6

About 3-heptanoyl-1-methylpyrrolidine-2,5-dione

3-heptanoyl-1-methylpyrrolidine-2,5-dione (PubChem CID 138963368) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-heptanoyl-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-heptanoyl-1-methylpyrrolidine-2,5-dione
PubChem CID138963368
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-heptanoyl-1-methylpyrrolidine-2,5-dione
SMILESCCCCCCC(=O)C1CC(=O)N(C)C1=O
InChIInChI=1S/C12H19NO3/c1-3-4-5-6-7-10(14)9-8-11(15)13(2)12(9)16/h9H,3-8H2,1-2H3
InChIKeyZUCULLZZMFMBOG-UHFFFAOYSA-N
XLogP1.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-heptanoyl-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-heptanoyl-1-methylpyrrolidine-2,5-dione (CID 138963368) is 3-heptanoyl-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-heptanoyl-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-heptanoyl-1-methylpyrrolidine-2,5-dione is CCCCCCC(=O)C1CC(=O)N(C)C1=O.
What is the InChIKey of 3-heptanoyl-1-methylpyrrolidine-2,5-dione?
The InChIKey is ZUCULLZZMFMBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-6-7-10(14)9-8-11(15)13(2)12(9)16/h9H,3-8H2,1-2H3.
What are the key properties of 3-heptanoyl-1-methylpyrrolidine-2,5-dione?
3-heptanoyl-1-methylpyrrolidine-2,5-dione has a molecular weight of 225.29 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptanoyl-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 138963368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).