5280498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 14 8 9 15 9 6 8 10 11 7 12 9 13 1 1 2 1 1 2 1 1 1 1 2 1 1 1 6 5 12 7 13 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 2.5369 3.403 7.7331 6.8671 4.269 5.135 6.001 3.403 6.8671 4.6675 3.8705 5.135 6.001 2 8.27 0.44 -1.06 0.44 -1.06 0.44 -0.06 0.44 -0.06 -0.06 0.9149 0.9149 -0.68 1.06 0.13 0.13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 147 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000000000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D208000000002000000808010000480004000001000050000040000811820000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-pent-2-enedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-pentenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-pent-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-pent-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-pent-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-pent-2-enedioic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XVOUMQNXTGKGMA-OWOJBTEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 130.02660867 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 130.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(/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 74.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 130.02660867 9 0 0 0 1 1 0 0 1 -1