2-oxo-4-(2-oxoethylidene)pentanedioic acid

C7H6O6 — CID 54146560

IUPAC2-oxo-4-(2-oxoethylidene)pentanedioic acid
SMILESO=CC=C(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)
InChIKeyOEUKJGCFLNOKIH-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.76
Rot. Bonds5

About 2-oxo-4-(2-oxoethylidene)pentanedioic acid

2-oxo-4-(2-oxoethylidene)pentanedioic acid (PubChem CID 54146560) has the molecular formula C7H6O6 and a molecular weight of 186.12 g/mol. Its IUPAC name is 2-oxo-4-(2-oxoethylidene)pentanedioic acid.

Molecular Properties

Compound Name2-oxo-4-(2-oxoethylidene)pentanedioic acid
PubChem CID54146560
Molecular FormulaC7H6O6
Molecular Weight186.12 g/mol
Exact Mass186.02
IUPAC Name2-oxo-4-(2-oxoethylidene)pentanedioic acid
SMILESO=CC=C(CC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)
InChIKeyOEUKJGCFLNOKIH-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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Related Compounds

(1E)-4-Oxo-1-butene-1,2,4-tricarboxylic acid
CID 5280679
4-Hydroxy-3-ketobenzoic acid
CID 54684679
4-Oxo-2-(2-oxoethyl)pent-2-enedioic acid
CID 91247952
4-Oxobut-1-ene-1,2,4-tricarboxylic acid
CID 134924
(Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
CID 5459809
3,4-Dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 58248988
(E)-4-oxo-2-(2-oxoethyl)pent-2-enedioic acid
CID 91016154
(Z)-3-(carboxymethyl)-4-oxopent-2-enedioic acid
CID 154573054
(Z)-3-(carboxymethyl)-4-oxopent-2-enedioic acid
CID 160049063
(E)-3-(carboxymethyl)-4-oxopent-2-enedioic acid
CID 158216930
(Z)-3-(2-hydroxyacetyl)pent-2-enedioic acid
CID 163903255

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(2-oxoethylidene)pentanedioic acid?
The IUPAC name of 2-oxo-4-(2-oxoethylidene)pentanedioic acid (CID 54146560) is 2-oxo-4-(2-oxoethylidene)pentanedioic acid.
What is the SMILES notation for 2-oxo-4-(2-oxoethylidene)pentanedioic acid?
The canonical SMILES for 2-oxo-4-(2-oxoethylidene)pentanedioic acid is O=CC=C(CC(=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-oxo-4-(2-oxoethylidene)pentanedioic acid?
The InChIKey is OEUKJGCFLNOKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13).
What are the key properties of 2-oxo-4-(2-oxoethylidene)pentanedioic acid?
2-oxo-4-(2-oxoethylidene)pentanedioic 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 2-oxo-4-(2-oxoethylidene)pentanedioic acid is sourced from PubChem (CID 54146560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).