2-oxocyclopent-3-ene-1-carboxylic acid

C6H6O3 — CID 86083762

IUPAC2-oxocyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CC1=O
InChIInChI=1S/C6H6O3/c7-5-3-1-2-4(5)6(8)9/h1,3-4H,2H2,(H,8,9)
InChIKeyPCUVUTMNSOSNKY-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.22
Rot. Bonds1

About 2-oxocyclopent-3-ene-1-carboxylic acid

2-oxocyclopent-3-ene-1-carboxylic acid (PubChem CID 86083762) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 2-oxocyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-oxocyclopent-3-ene-1-carboxylic acid
PubChem CID86083762
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name2-oxocyclopent-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CC1=O
InChIInChI=1S/C6H6O3/c7-5-3-1-2-4(5)6(8)9/h1,3-4H,2H2,(H,8,9)
InChIKeyPCUVUTMNSOSNKY-UHFFFAOYSA-N
XLogP0.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 53400811
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CID 54096216
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CID 54377673
CID 90736156
CID 90736156
CID 129680377
CID 129680377
CID 129734626
CID 129734626
CID 129847793
CID 129847793
CID 20270057
CID 20270057
CID 45089927
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CID 88682215
CID 88682215

Frequently Asked Questions

What is the IUPAC name of 2-oxocyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 2-oxocyclopent-3-ene-1-carboxylic acid (CID 86083762) is 2-oxocyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 2-oxocyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 2-oxocyclopent-3-ene-1-carboxylic acid is O=C(O)C1CC=CC1=O.
What is the InChIKey of 2-oxocyclopent-3-ene-1-carboxylic acid?
The InChIKey is PCUVUTMNSOSNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-5-3-1-2-4(5)6(8)9/h1,3-4H,2H2,(H,8,9).
What are the key properties of 2-oxocyclopent-3-ene-1-carboxylic acid?
2-oxocyclopent-3-ene-1-carboxylic acid has a molecular weight of 126.11 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxocyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 86083762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).