2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid

C9H10O4 — CID 123591457

IUPAC2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid
SMILESO=C1C=CC(CC(=O)C(=O)O)CC1
InChIInChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6H,2,4-5H2,(H,12,13)
InChIKeyGTSRJGLTCCIKJL-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.57
Rot. Bonds3

About 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid

2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid (PubChem CID 123591457) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid
PubChem CID123591457
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid
SMILESO=C1C=CC(CC(=O)C(=O)O)CC1
InChIInChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6H,2,4-5H2,(H,12,13)
InChIKeyGTSRJGLTCCIKJL-UHFFFAOYSA-N
XLogP0.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic 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-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid (CID 123591457) is 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid is O=C1C=CC(CC(=O)C(=O)O)CC1.
What is the InChIKey of 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid?
The InChIKey is GTSRJGLTCCIKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6H,2,4-5H2,(H,12,13).
What are the key properties of 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid?
2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(4-oxocyclohex-2-en-1-yl)propanoic acid is sourced from PubChem (CID 123591457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).