2-oxo-3-phenylpropanoate

C9H7O3- — CID 4592697

IUPAC2-oxo-3-phenylpropanoate
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)/p-1
InChIKeyBTNMPGBKDVTSJY-UHFFFAOYSA-M
MW163.15 g/mol
LogP-0.45
Rot. Bonds3

About 2-oxo-3-phenylpropanoate

2-oxo-3-phenylpropanoate (PubChem CID 4592697) has the molecular formula C9H7O3- and a molecular weight of 163.15 g/mol. Its IUPAC name is 2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name2-oxo-3-phenylpropanoate
PubChem CID4592697
Molecular FormulaC9H7O3-
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name2-oxo-3-phenylpropanoate
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)/p-1
InChIKeyBTNMPGBKDVTSJY-UHFFFAOYSA-M
XLogP-0.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxo-3-phenylpropanoate 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-oxo-3-phenylpropanoate?
The IUPAC name of 2-oxo-3-phenylpropanoate (CID 4592697) is 2-oxo-3-phenylpropanoate.
What is the SMILES notation for 2-oxo-3-phenylpropanoate?
The canonical SMILES for 2-oxo-3-phenylpropanoate is O=C([O-])C(=O)Cc1ccccc1.
What is the InChIKey of 2-oxo-3-phenylpropanoate?
The InChIKey is BTNMPGBKDVTSJY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-oxo-3-phenylpropanoate?
2-oxo-3-phenylpropanoate has a molecular weight of 163.15 g/mol, XLogP of -0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-phenylpropanoate is sourced from PubChem (CID 4592697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).