5-oxocyclopentene-1-carboxylic acid

C6H6O3 — CID 19392068

IUPAC5-oxocyclopentene-1-carboxylic acid
SMILESO=C(O)C1=CCCC1=O
InChIInChI=1S/C6H6O3/c7-5-3-1-2-4(5)6(8)9/h2H,1,3H2,(H,8,9)
InChIKeyROZPBIQPEKWERT-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.36
Rot. Bonds1

About 5-oxocyclopentene-1-carboxylic acid

5-oxocyclopentene-1-carboxylic acid (PubChem CID 19392068) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 5-oxocyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name5-oxocyclopentene-1-carboxylic acid
PubChem CID19392068
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name5-oxocyclopentene-1-carboxylic acid
SMILESO=C(O)C1=CCCC1=O
InChIInChI=1S/C6H6O3/c7-5-3-1-2-4(5)6(8)9/h2H,1,3H2,(H,8,9)
InChIKeyROZPBIQPEKWERT-UHFFFAOYSA-N
XLogP0.36
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 ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxocyclopentene-1-carboxylic acid?
The IUPAC name of 5-oxocyclopentene-1-carboxylic acid (CID 19392068) is 5-oxocyclopentene-1-carboxylic acid.
What is the SMILES notation for 5-oxocyclopentene-1-carboxylic acid?
The canonical SMILES for 5-oxocyclopentene-1-carboxylic acid is O=C(O)C1=CCCC1=O.
What is the InChIKey of 5-oxocyclopentene-1-carboxylic acid?
The InChIKey is ROZPBIQPEKWERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-5-3-1-2-4(5)6(8)9/h2H,1,3H2,(H,8,9).
What are the key properties of 5-oxocyclopentene-1-carboxylic acid?
5-oxocyclopentene-1-carboxylic acid has a molecular weight of 126.11 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxocyclopentene-1-carboxylic acid is sourced from PubChem (CID 19392068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).