2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid

C13H12O8 — CID 10266542

IUPAC2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H12O8/c14-8(15)6-13(21,12(19)20)9(11(17)18)10(16)7-4-2-1-3-5-7/h1-5,9,21H,6H2,(H,14,15)(H,17,18)(H,19,20)
InChIKeyGFCZOBQVSGSATL-UHFFFAOYSA-N
MW296.23 g/mol
LogP-0.14
Rot. Bonds7

About 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid

2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid (PubChem CID 10266542) has the molecular formula C13H12O8 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid
PubChem CID10266542
Molecular FormulaC13H12O8
Molecular Weight296.23 g/mol
Exact Mass296.05
IUPAC Name2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(C(=O)O)C(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C13H12O8/c14-8(15)6-13(21,12(19)20)9(11(17)18)10(16)7-4-2-1-3-5-7/h1-5,9,21H,6H2,(H,14,15)(H,17,18)(H,19,20)
InChIKeyGFCZOBQVSGSATL-UHFFFAOYSA-N
XLogP-0.14
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic 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 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid (CID 10266542) is 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid?
The InChIKey is GFCZOBQVSGSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O8/c14-8(15)6-13(21,12(19)20)9(11(17)18)10(16)7-4-2-1-3-5-7/h1-5,9,21H,6H2,(H,14,15)(H,17,18)(H,19,20).
What are the key properties of 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid?
2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid has a molecular weight of 296.23 g/mol, XLogP of -0.14, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-4-phenylbutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 10266542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).