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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Related Compounds

3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-1-carboxylic acid
CID 12882556
2,3-dihydro-1H-indene-1,2-dicarboxylic acid
CID 21427203
(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 102391909
(1R,2S,5S)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 102223358
trans-(2R,3S)-5-oxo-2,3-dipropylcyclopentane-1-carboxylic acid
CID 69341163
3-oxo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylic acid
CID 91127166
2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818
6-oxo-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 130002696
cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid
CID 726455
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid
CID 160880182
2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 20537883

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).