5280393 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 14 20 1 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 9.4651 7.7331 6.001 5.135 4.269 6.8671 7.7331 3.403 8.5991 8.5991 5.6025 6.3996 3.8705 4.6675 7.7331 9.136 2 9.4651 0.5 0.5 -1 0.5 1 1 -1 -0.5 -1 -0.5 -1 -0.5 -0.5 0.5 -1.475 -1.475 -1.475 -1.475 -1.62 -0.81 -0.69 1.62 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703800000000000000000000000000000000000000000000000000000000000000001A000008000008048080000008000002008800A0D2080000000020000008080100004800041608000000500004A000081183884E002000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-4,6-dioxooct-2-enedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-4,6-dioxo-2-octenedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-4,6-dioxooct-2-enedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-4,6-bis(oxidanylidene)oct-2-enedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (Z)-4,6-diketooct-2-enedioic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 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 1.0.3 InChI nist.gov 2011.09.13 GACSIVHAIFQKTC-UPHRSURJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 200.032088 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H8O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 200.14552 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)CC(=O)O)C(=O)C=CC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(=O)CC(=O)O)C(=O)/C=C\C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 109 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 200.032088 14 0 0 0 1 1 0 0 1 8