2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid

C10H12O5 — CID 69362100

IUPAC2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid
SMILESCCOC1=CC(=O)C(C(=O)C(=O)O)CC1
InChIInChI=1S/C10H12O5/c1-2-15-6-3-4-7(8(11)5-6)9(12)10(13)14/h5,7H,2-4H2,1H3,(H,13,14)
InChIKeyODNWEQFMMPHWLT-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.54
Rot. Bonds4

About 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid

2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid (PubChem CID 69362100) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid
PubChem CID69362100
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid
SMILESCCOC1=CC(=O)C(C(=O)C(=O)O)CC1
InChIInChI=1S/C10H12O5/c1-2-15-6-3-4-7(8(11)5-6)9(12)10(13)14/h5,7H,2-4H2,1H3,(H,13,14)
InChIKeyODNWEQFMMPHWLT-UHFFFAOYSA-N
XLogP0.54
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid (CID 69362100) is 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid is CCOC1=CC(=O)C(C(=O)C(=O)O)CC1.
What is the InChIKey of 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid?
The InChIKey is ODNWEQFMMPHWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-15-6-3-4-7(8(11)5-6)9(12)10(13)14/h5,7H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid?
2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid has a molecular weight of 212.20 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-oxocyclohex-3-en-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 69362100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).