2-oxo-3-phenylpropanoic acid

C9H8O3 — CID 997

IUPAC2-oxo-3-phenylpropanoic acid
SMILESO=C(O)C(=O)Cc1ccccc1
InChIInChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyBTNMPGBKDVTSJY-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.88
Rot. Bonds3

About 2-oxo-3-phenylpropanoic acid

2-oxo-3-phenylpropanoic acid (PubChem CID 997) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-oxo-3-phenylpropanoic acid
PubChem CID997
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name2-oxo-3-phenylpropanoic acid
SMILESO=C(O)C(=O)Cc1ccccc1
InChIInChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKeyBTNMPGBKDVTSJY-UHFFFAOYSA-N
XLogP0.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-phenylpropanoic acid?
The IUPAC name of 2-oxo-3-phenylpropanoic acid (CID 997) is 2-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 2-oxo-3-phenylpropanoic acid?
The canonical SMILES for 2-oxo-3-phenylpropanoic acid is O=C(O)C(=O)Cc1ccccc1.
What is the InChIKey of 2-oxo-3-phenylpropanoic acid?
The InChIKey is BTNMPGBKDVTSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12).
What are the key properties of 2-oxo-3-phenylpropanoic acid?
2-oxo-3-phenylpropanoic acid has a molecular weight of 164.16 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).