2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid

C13H12O5 — CID 70937429

IUPAC2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1C(=O)COC1=O
InChIInChI=1S/C13H12O5/c14-10-7-18-13(17)11(10)9(12(15)16)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,15,16)
InChIKeyGQRZEFNXCXPIOU-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.67
Rot. Bonds4

About 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid

2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid (PubChem CID 70937429) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
PubChem CID70937429
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1C(=O)COC1=O
InChIInChI=1S/C13H12O5/c14-10-7-18-13(17)11(10)9(12(15)16)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,15,16)
InChIKeyGQRZEFNXCXPIOU-UHFFFAOYSA-N
XLogP0.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic 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-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid (CID 70937429) is 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)C1C(=O)COC1=O.
What is the InChIKey of 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid?
The InChIKey is GQRZEFNXCXPIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c14-10-7-18-13(17)11(10)9(12(15)16)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,15,16).
What are the key properties of 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid?
2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid has a molecular weight of 248.23 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 70937429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).