5280398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 7 8 9 9 9 10 11 11 13 13 8 10 12 21 12 14 22 14 8 10 15 16 9 12 17 18 11 13 19 14 20 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 11 10 19 13 20 14 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5.135 6.8671 2.5369 3.403 10.3312 9.4651 6.001 5.135 4.269 6.8671 7.7331 3.403 8.5991 9.4651 6.3996 5.6025 4.6675 3.8705 7.7331 8.5991 2 10.8681 -1.25 -1.25 0.25 -1.25 -0.25 1.25 0.25 -0.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 0.7249 0.7249 0.7249 0.7249 0.87 -0.87 -0.06 0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703800000000000000000000000000000000000000000000000000000000000000001A000008000008048080000008000002008800A0D2080000000020000008080100004800041608000000500004A000081183884E002000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4,6-dioxooct-2-enedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4,6-dioxo-2-octenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-4,6-dioxooct-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4,6-dioxooct-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4,6-bis(oxidanylidene)oct-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-4,6-diketooct-2-enedioic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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)/b2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GACSIVHAIFQKTC-OWOJBTEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.03208797 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H8O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)CC(=O)O)C(=O)C=CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(=O)CC(=O)O)C(=O)/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 200.03208797 14 0 0 0 1 1 0 0 1 -1