Maleylacetoacetate

C8H6O5- — CID 6453754

IUPAC—
SMILESO=[C]/C=C\C(=O)CC(=O)CC(=O)[O-]
InChIInChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/p-1/b2-1-
InChIKeyARIWNCGEMAHEBN-UPHRSURJSA-M
MW182.13 g/mol
LogP-1.68
Rot. Bonds6

About Maleylacetoacetate

Maleylacetoacetate (PubChem CID 6453754) has the molecular formula C8H6O5- and a molecular weight of 182.13 g/mol.

Molecular Properties

Compound NameMaleylacetoacetate
PubChem CID6453754
Molecular FormulaC8H6O5-
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name—
SMILESO=[C]/C=C\C(=O)CC(=O)CC(=O)[O-]
InChIInChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/p-1/b2-1-
InChIKeyARIWNCGEMAHEBN-UPHRSURJSA-M
XLogP-1.68
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-1.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Maleylacetoacetate?
The IUPAC name of Maleylacetoacetate (CID 6453754) is not available.
What is the SMILES notation for Maleylacetoacetate?
The canonical SMILES for Maleylacetoacetate is O=[C]/C=C\C(=O)CC(=O)CC(=O)[O-].
What is the InChIKey of Maleylacetoacetate?
The InChIKey is ARIWNCGEMAHEBN-UPHRSURJSA-M. The full InChI is InChI=1S/C8H7O5/c9-3-1-2-6(10)4-7(11)5-8(12)13/h1-2H,4-5H2,(H,12,13)/p-1/b2-1-.
What are the key properties of Maleylacetoacetate?
Maleylacetoacetate has a molecular weight of 182.13 g/mol, XLogP of -1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Maleylacetoacetate is sourced from PubChem (CID 6453754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).