1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione

C12H19NO3 — CID 106145946

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(C)(C)CCO)C1=O
InChIInChI=1S/C12H19NO3/c1-8-9(2)11(16)13(10(8)15)7-12(3,4)5-6-14/h14H,5-7H2,1-4H3
InChIKeyKYALXFAMSILKPR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.10
Rot. Bonds4

About 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione

1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 106145946) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID106145946
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(CC(C)(C)CCO)C1=O
InChIInChI=1S/C12H19NO3/c1-8-9(2)11(16)13(10(8)15)7-12(3,4)5-6-14/h14H,5-7H2,1-4H3
InChIKeyKYALXFAMSILKPR-UHFFFAOYSA-N
XLogP1.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione (CID 106145946) is 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(CC(C)(C)CCO)C1=O.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is KYALXFAMSILKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8-9(2)11(16)13(10(8)15)7-12(3,4)5-6-14/h14H,5-7H2,1-4H3.
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione?
1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 225.29 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 106145946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).