3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid

C12H10O6 — CID 141323218

IUPAC3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccccc1C(=O)CC(=O)O
InChIInChI=1S/C12H10O6/c13-9(5-11(15)16)7-3-1-2-4-8(7)10(14)6-12(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyURZOCHHUSRYRJU-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.00
Rot. Bonds6

About 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid

3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid (PubChem CID 141323218) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
PubChem CID141323218
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccccc1C(=O)CC(=O)O
InChIInChI=1S/C12H10O6/c13-9(5-11(15)16)7-3-1-2-4-8(7)10(14)6-12(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKeyURZOCHHUSRYRJU-UHFFFAOYSA-N
XLogP1.00
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-3-phenylpropanoic acid;silver
CID 87120895
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3-(2-amino-3-methylphenyl)-3-oxopropanoic acid
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3-(2-chloro-3-pyridinyl)-3-oxopropanoic acid
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3-[2-(4-methoxyphenyl)phenyl]-3-oxopropanoic acid
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1-(2-acetylphenyl)butane-1,3-dione
CID 56993982
3-(4-benzoylphenyl)-3-oxopropanoic acid
CID 170886863
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
CID 66717184
CID 66717184
3-(2-benzoylthiophen-3-yl)-3-oxopropanoic acid
CID 19785051
3-(3-cyano-2-methylphenyl)-3-oxopropanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid (CID 141323218) is 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid is O=C(O)CC(=O)c1ccccc1C(=O)CC(=O)O.
What is the InChIKey of 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid?
The InChIKey is URZOCHHUSRYRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c13-9(5-11(15)16)7-3-1-2-4-8(7)10(14)6-12(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid?
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid has a molecular weight of 250.21 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 141323218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).