2-oxo-3-phenylbutanedioic acid

C10H8O5 — CID 20555666

IUPAC2-oxo-3-phenylbutanedioic acid
SMILESO=C(O)C(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C10H8O5/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H,14,15)
InChIKeyRXKDLBQVQXPRIY-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.51
Rot. Bonds4

About 2-oxo-3-phenylbutanedioic acid

2-oxo-3-phenylbutanedioic acid (PubChem CID 20555666) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 2-oxo-3-phenylbutanedioic acid.

Molecular Properties

Compound Name2-oxo-3-phenylbutanedioic acid
PubChem CID20555666
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name2-oxo-3-phenylbutanedioic acid
SMILESO=C(O)C(=O)C(C(=O)O)c1ccccc1
InChIInChI=1S/C10H8O5/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H,14,15)
InChIKeyRXKDLBQVQXPRIY-UHFFFAOYSA-N
XLogP0.51
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropanedioic acid;dihydrochloride
CID 68766431
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
2-methylidene-3-phenylbutanedioic acid
CID 22013183
3-methyl-2-phenylpent-3-enoic acid
CID 173232429
2-phenylpropanebis(thioic S-acid)
CID 146504677
2-[3-(dicarboxymethyl)phenyl]propanedioic acid
CID 90984289
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
2-[2-(dicarboxymethyl)phenyl]propanedioic acid
CID 141274260
3,5-dioxo-2,5-diphenylpentanoic acid
CID 54247334
3-ethoxy-3-oxo-2-phenylpropanoic acid;hydrochloride
CID 70417854
3-(2,6-dimethylphenyl)-3-oxo-2-phenylpropanoic acid
CID 141016753

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-phenylbutanedioic acid?
The IUPAC name of 2-oxo-3-phenylbutanedioic acid (CID 20555666) is 2-oxo-3-phenylbutanedioic acid.
What is the SMILES notation for 2-oxo-3-phenylbutanedioic acid?
The canonical SMILES for 2-oxo-3-phenylbutanedioic acid is O=C(O)C(=O)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-oxo-3-phenylbutanedioic acid?
The InChIKey is RXKDLBQVQXPRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c11-8(10(14)15)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H,14,15).
What are the key properties of 2-oxo-3-phenylbutanedioic acid?
2-oxo-3-phenylbutanedioic acid has a molecular weight of 208.17 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-phenylbutanedioic acid is sourced from PubChem (CID 20555666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).