4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid

C9H13NO5 — CID 54691758

IUPAC4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(O)C(=O)N(CCCCO)C1
InChIInChI=1S/C9H13NO5/c11-4-2-1-3-10-5-6(9(14)15)7(12)8(10)13/h11-12H,1-5H2,(H,14,15)
InChIKeyOJKZVLYNZBVNCP-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.50
Rot. Bonds5

About 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid

4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 54691758) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID54691758
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=C(O)C(=O)N(CCCCO)C1
InChIInChI=1S/C9H13NO5/c11-4-2-1-3-10-5-6(9(14)15)7(12)8(10)13/h11-12H,1-5H2,(H,14,15)
InChIKeyOJKZVLYNZBVNCP-UHFFFAOYSA-N
XLogP-0.50
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid 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 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid (CID 54691758) is 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid is O=C(O)C1=C(O)C(=O)N(CCCCO)C1.
What is the InChIKey of 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is OJKZVLYNZBVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c11-4-2-1-3-10-5-6(9(14)15)7(12)8(10)13/h11-12H,1-5H2,(H,14,15).
What are the key properties of 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid?
4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 215.20 g/mol, XLogP of -0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(4-hydroxybutyl)-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 54691758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).