4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid

C8H8O5 — CID 70580272

IUPAC4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(=O)C(C(=O)O)C1
InChIInChI=1S/C8H8O5/c1-3-2-4(7(10)11)6(9)5(3)8(12)13/h4H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyPSGNRIKPUHZIAL-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.06
Rot. Bonds2

About 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid

4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid (PubChem CID 70580272) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid
PubChem CID70580272
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(=O)C(C(=O)O)C1
InChIInChI=1S/C8H8O5/c1-3-2-4(7(10)11)6(9)5(3)8(12)13/h4H,2H2,1H3,(H,10,11)(H,12,13)
InChIKeyPSGNRIKPUHZIAL-UHFFFAOYSA-N
XLogP0.06
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid?
The IUPAC name of 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid (CID 70580272) is 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid?
The canonical SMILES for 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid is CC1=C(C(=O)O)C(=O)C(C(=O)O)C1.
What is the InChIKey of 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid?
The InChIKey is PSGNRIKPUHZIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c1-3-2-4(7(10)11)6(9)5(3)8(12)13/h4H,2H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid?
4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxocyclopent-3-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 70580272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).