3-oxocyclobutane-1,2-dicarboxylic acid

C6H6O5 — CID 135394914

IUPAC3-oxocyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(=O)C1C(=O)O
InChIInChI=1S/C6H6O5/c7-3-1-2(5(8)9)4(3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)
InChIKeySNNUJGPZUAMAIH-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.64
Rot. Bonds2

About 3-oxocyclobutane-1,2-dicarboxylic acid

3-oxocyclobutane-1,2-dicarboxylic acid (PubChem CID 135394914) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is 3-oxocyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-oxocyclobutane-1,2-dicarboxylic acid
PubChem CID135394914
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name3-oxocyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(=O)C1C(=O)O
InChIInChI=1S/C6H6O5/c7-3-1-2(5(8)9)4(3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11)
InChIKeySNNUJGPZUAMAIH-UHFFFAOYSA-N
XLogP-0.64
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxocyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3-oxocyclobutane-1,2-dicarboxylic acid (CID 135394914) is 3-oxocyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3-oxocyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3-oxocyclobutane-1,2-dicarboxylic acid is O=C(O)C1CC(=O)C1C(=O)O.
What is the InChIKey of 3-oxocyclobutane-1,2-dicarboxylic acid?
The InChIKey is SNNUJGPZUAMAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c7-3-1-2(5(8)9)4(3)6(10)11/h2,4H,1H2,(H,8,9)(H,10,11).
What are the key properties of 3-oxocyclobutane-1,2-dicarboxylic acid?
3-oxocyclobutane-1,2-dicarboxylic acid has a molecular weight of 158.11 g/mol, XLogP of -0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxocyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 135394914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).