419 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 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6.001 8.5991 7.7331 2.5369 3.403 6.8671 6.001 5.135 7.7331 4.269 3.403 7.2656 6.4685 5.135 4.269 9.136 2 -1.25 0.25 -1.25 -0.25 1.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 0.7249 0.7249 0.87 -0.87 -0.06 0.06 1 8 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 215 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180603800000000000000000000000000000000000000000000000000000000000000001A000008000008048080000008000002008800A0D2080000000020000008080100004800041408000000500004A0000811820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxohex-2-enedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxo-2-hexenedioic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxohex-2-enedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxohex-2-enedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanylidenehex-2-enedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-ketohex-2-enedioic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SOXXPQLIZIPMIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 158.02152329 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 158.11 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(=O)C=CC(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(=O)C=CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 158.02152329 11 0 0 0 1 0 1 0 1 -1