16213299 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 6 6 6 6 1 1 1 1 9 2 10 2 11 2 12 2 1 1 2 2 3 4 5 5 5 6 6 7 11 8 12 7 8 6 7 9 8 10 1 1 1 1 2 2 2 1 1 1 1 5 7 9 6 10 8 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 2.5369 6.8671 3.403 6.001 4.269 5.135 3.403 6.001 4.269 5.135 2 7.404 0.25 -0.25 -1.25 1.25 0.25 -0.25 -0.25 0.25 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 2021.10.14 119 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603800000000000000000000000000000000000000000000000000000000000000001A00000800000800808000000800000200880020D208000000000000000808000000400004000000000010000000000011800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dideuterio (E)-2,3-dideuteriobut-2-enedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2,3-dideuterio-2-butenedioic acid dideuterio ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dideuterio (<I>E</I>)-2,3-dideuteriobut-2-enedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dideuterio (E)-2,3-dideuteriobut-2-enedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dideuterio (E)-2,3-dideuteriobut-2-enedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2,3-dideuteriobut-2-enedioic acid dideuterio ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+/i1D,2D/hD2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VZCYOOQTPOCHFL-JXRVJRKUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.03606559 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 120.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [2H]/C(=C(/[2H])\C(=O)O[2H])/C(=O)O[2H] 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 2021.10.14 120.03606559 8 0 0 0 1 1 0 4 1 1