1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid

C20H33NO8 — CID 158796288

IUPAC1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid
SMILESCC1CC(=O)N(C)C1=O.CCC(=O)C(C)CC(=O)O.CCC(=O)CC(C)C(=O)O
InChIInChI=1S/2C7H12O3.C6H9NO2/c1-3-6(8)5(2)4-7(9)10;1-3-6(8)4-5(2)7(9)10;1-4-3-5(8)7(2)6(4)9/h2*5H,3-4H2,1-2H3,(H,9,10);4H,3H2,1-2H3
InChIKeyISXBSCYVUZCUTC-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.16
Rot. Bonds8

About 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid

1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid (PubChem CID 158796288) has the molecular formula C20H33NO8 and a molecular weight of 415.48 g/mol. Its IUPAC name is 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid
PubChem CID158796288
Molecular FormulaC20H33NO8
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Name1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid
SMILESCC1CC(=O)N(C)C1=O.CCC(=O)C(C)CC(=O)O.CCC(=O)CC(C)C(=O)O
InChIInChI=1S/2C7H12O3.C6H9NO2/c1-3-6(8)5(2)4-7(9)10;1-3-6(8)4-5(2)7(9)10;1-4-3-5(8)7(2)6(4)9/h2*5H,3-4H2,1-2H3,(H,9,10);4H,3H2,1-2H3
InChIKeyISXBSCYVUZCUTC-UHFFFAOYSA-N
XLogP2.16
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid?
The IUPAC name of 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid (CID 158796288) is 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid.
What is the SMILES notation for 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid?
The canonical SMILES for 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid is CC1CC(=O)N(C)C1=O.CCC(=O)C(C)CC(=O)O.CCC(=O)CC(C)C(=O)O.
What is the InChIKey of 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid?
The InChIKey is ISXBSCYVUZCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H12O3.C6H9NO2/c1-3-6(8)5(2)4-7(9)10;1-3-6(8)4-5(2)7(9)10;1-4-3-5(8)7(2)6(4)9/h2*5H,3-4H2,1-2H3,(H,9,10);4H,3H2,1-2H3.
What are the key properties of 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid?
1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid has a molecular weight of 415.48 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrolidine-2,5-dione;2-methyl-4-oxohexanoic acid;3-methyl-4-oxohexanoic acid is sourced from PubChem (CID 158796288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).