Structural Complex
Chemical ID: M8O
IUPAC Name: 4-Maleylacetoacetic acid
Formal Charge: 0
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C8 H8 O6
Molecular weight: 200.146
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 14
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2Z)-4,6-dioxooct-2-enedioic acid
OpenEye OEToolkits 1.9.2 4,6-bis(oxidanylidene)oct-2-enedioic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(/C=C\C(=O)O)CC(=O)CC(=O)O
InChI InChI 1.03 InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)
InChIKey InChI 1.03 GACSIVHAIFQKTC-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)CC(=O)CC(=O)\C=C/C(O)=O
SMILES CACTVS 3.385 OC(=O)CC(=O)CC(=O)C=CC(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 C(C(=O)CC(=O)O)C(=O)C=CC(=O)O
SMILES OpenEye OEToolkits 1.9.2 C(C(=O)CC(=O)O)C(=O)C=CC(=O)O
Chemical Database Mapping
Database Reference ID
PubChem 122
HMDB HMDB0062563
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