1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid

C10H12O5 — CID 21454183

IUPAC1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC(C(=O)O)C1(C(=O)O)CCC=CC1=O
InChIInChI=1S/C10H12O5/c1-6(8(12)13)10(9(14)15)5-3-2-4-7(10)11/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyFNBZEIBQWOKVKK-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.70
Rot. Bonds3

About 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid

1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 21454183) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID21454183
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid
SMILESCC(C(=O)O)C1(C(=O)O)CCC=CC1=O
InChIInChI=1S/C10H12O5/c1-6(8(12)13)10(9(14)15)5-3-2-4-7(10)11/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyFNBZEIBQWOKVKK-UHFFFAOYSA-N
XLogP0.70
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic 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 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid (CID 21454183) is 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid is CC(C(=O)O)C1(C(=O)O)CCC=CC1=O.
What is the InChIKey of 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is FNBZEIBQWOKVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(8(12)13)10(9(14)15)5-3-2-4-7(10)11/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid?
1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxyethyl)-2-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 21454183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).