12201058 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 6 6 6 6 1 1 1 1 7 13 8 13 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 (E)-(1,4-13C2)but-2-enedioic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-(1,4-<SUP>13</SUP>C<SUB>2</SUB>)but-2-enedioic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-(1,4-13C2)but-2-enedioic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-(1,4-13C2)but-2-enedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-(1,4-13C2)but-2-enedioic acid 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+/i3+1,4+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VZCYOOQTPOCHFL-ZWWDXPBASA-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 2021.10.14 118.01766828 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 118.06 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 C(=C/[13C](=O)O)\[13C](=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 2021.10.14 118.01766828 8 0 0 0 1 1 0 2 1 1