4,6-dioxocyclohexene-1-carboxylic acid

C7H6O4 — CID 19969280

IUPAC4,6-dioxocyclohexene-1-carboxylic acid
SMILESO=C1CC=C(C(=O)O)C(=O)C1
InChIInChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h2H,1,3H2,(H,10,11)
InChIKeyGMVIFALCVPHTSO-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.07
Rot. Bonds1

About 4,6-dioxocyclohexene-1-carboxylic acid

4,6-dioxocyclohexene-1-carboxylic acid (PubChem CID 19969280) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 4,6-dioxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4,6-dioxocyclohexene-1-carboxylic acid
PubChem CID19969280
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name4,6-dioxocyclohexene-1-carboxylic acid
SMILESO=C1CC=C(C(=O)O)C(=O)C1
InChIInChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h2H,1,3H2,(H,10,11)
InChIKeyGMVIFALCVPHTSO-UHFFFAOYSA-N
XLogP-0.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxocyclohexene-1-carboxylic acid?
The IUPAC name of 4,6-dioxocyclohexene-1-carboxylic acid (CID 19969280) is 4,6-dioxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 4,6-dioxocyclohexene-1-carboxylic acid?
The canonical SMILES for 4,6-dioxocyclohexene-1-carboxylic acid is O=C1CC=C(C(=O)O)C(=O)C1.
What is the InChIKey of 4,6-dioxocyclohexene-1-carboxylic acid?
The InChIKey is GMVIFALCVPHTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h2H,1,3H2,(H,10,11).
What are the key properties of 4,6-dioxocyclohexene-1-carboxylic acid?
4,6-dioxocyclohexene-1-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 19969280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).