2,3,4-trioxocyclohexane-1-carboxylic acid

C7H6O5 — CID 57116249

IUPAC2,3,4-trioxocyclohexane-1-carboxylic acid
SMILESO=C1CCC(C(=O)O)C(=O)C1=O
InChIInChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h3H,1-2H2,(H,11,12)
InChIKeyVAPCDHYWDFTIJR-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.81
Rot. Bonds1

About 2,3,4-trioxocyclohexane-1-carboxylic acid

2,3,4-trioxocyclohexane-1-carboxylic acid (PubChem CID 57116249) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2,3,4-trioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3,4-trioxocyclohexane-1-carboxylic acid
PubChem CID57116249
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name2,3,4-trioxocyclohexane-1-carboxylic acid
SMILESO=C1CCC(C(=O)O)C(=O)C1=O
InChIInChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h3H,1-2H2,(H,11,12)
InChIKeyVAPCDHYWDFTIJR-UHFFFAOYSA-N
XLogP-0.81
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 2,3,4-trioxocyclohexane-1-carboxylic acid?
The IUPAC name of 2,3,4-trioxocyclohexane-1-carboxylic acid (CID 57116249) is 2,3,4-trioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3,4-trioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3,4-trioxocyclohexane-1-carboxylic acid is O=C1CCC(C(=O)O)C(=O)C1=O.
What is the InChIKey of 2,3,4-trioxocyclohexane-1-carboxylic acid?
The InChIKey is VAPCDHYWDFTIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h3H,1-2H2,(H,11,12).
What are the key properties of 2,3,4-trioxocyclohexane-1-carboxylic acid?
2,3,4-trioxocyclohexane-1-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 57116249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).