4-oxo-2-(2-oxoethyl)pent-2-enedioic acid

C7H6O6 — CID 91247952

IUPAC4-oxo-2-(2-oxoethyl)pent-2-enedioic acid
SMILESO=CCC(=CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)
InChIKeyAXRIGONNYQSEEC-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.76
Rot. Bonds5

About 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid

4-oxo-2-(2-oxoethyl)pent-2-enedioic acid (PubChem CID 91247952) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid.

Molecular Properties

Compound Name4-oxo-2-(2-oxoethyl)pent-2-enedioic acid
PubChem CID91247952
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name4-oxo-2-(2-oxoethyl)pent-2-enedioic acid
SMILESO=CCC(=CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13)
InChIKeyAXRIGONNYQSEEC-UHFFFAOYSA-N
XLogP-0.76
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid?
The IUPAC name of 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid (CID 91247952) is 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid.
What is the SMILES notation for 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid?
The canonical SMILES for 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid is O=CCC(=CC(=O)C(=O)O)C(=O)O.
What is the InChIKey of 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid?
The InChIKey is AXRIGONNYQSEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h2-3H,1H2,(H,10,11)(H,12,13).
What are the key properties of 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid?
4-oxo-2-(2-oxoethyl)pent-2-enedioic acid has a molecular weight of 186.12 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(2-oxoethyl)pent-2-enedioic acid is sourced from PubChem (CID 91247952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).