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

C12H19NO3 — CID 106291133

IUPAC1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCCCC(C)(O)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H19NO3/c1-5-6-12(4,16)7-13-10(14)8(2)9(3)11(13)15/h16H,5-7H2,1-4H3
InChIKeyIKZLSELYQOOQDQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.24
Rot. Bonds4

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

1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione (PubChem CID 106291133) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione
PubChem CID106291133
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione
SMILESCCCC(C)(O)CN1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H19NO3/c1-5-6-12(4,16)7-13-10(14)8(2)9(3)11(13)15/h16H,5-7H2,1-4H3
InChIKeyIKZLSELYQOOQDQ-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione (CID 106291133) is 1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione is CCCC(C)(O)CN1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is IKZLSELYQOOQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-6-12(4,16)7-13-10(14)8(2)9(3)11(13)15/h16H,5-7H2,1-4H3.
What are the key properties of 1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione?
1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 225.29 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylpentyl)-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 106291133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).