5280500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 6 7 8 8 10 10 7 9 16 9 11 17 11 7 9 12 13 8 10 14 11 15 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 8 7 14 10 11 15 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.5981 7.1962 6.3301 2 3.732 5.4641 4.5981 3.732 6.3301 2.866 2.866 5.8626 5.0656 3.732 2.3291 7.7331 2 -0.5 1 -0.5 -1 -1 1 0.5 1 0.5 0.5 -0.5 1.475 1.475 1.62 0.81 0.69 -1.62 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 215 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000000000000000000000000000000000000000000000000000000000000001A000008000008048080000008000002008800A0D2080000000020000008080100004800041408000000500004A0000811820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-oxohex-2-enedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-oxo-2-hexenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-4-oxohex-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-oxohex-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-oxidanylidenehex-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-4-ketohex-2-enedioic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SOXXPQLIZIPMIZ-UPHRSURJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.02152329 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H6O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)C=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)/C=C\C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.02152329 11 0 0 0 1 1 0 0 1 -1