66524104 1 2 3 4 5 6 7 8 9 10 11 26 8 8 8 8 6 6 6 6 1 1 2 -1 3 -1 2 3 4 5 6 6 6 7 7 8 9 8 9 7 8 10 9 11 1 1 2 2 2 1 1 1 1 6 8 10 7 11 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 1.9151 0 4.3301 0.866 3.4641 1.732 2.5981 0.866 3.4641 1.732 2.5981 0 4 3.5 2.5 5 4 3.5 3.5 4 4.62 2.88 -2 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037100603800000000200000000000000000000000000000000000000000000000000000001A00000000000800808000000800000000880020D208000000000000000808000000400004000000000010000000000001800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioate;iron IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenedioate;iron IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enedioate;iron IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioate;iron IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enedioate;iron IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 iron;fumarate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/p-2/b2-1+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OOPLWEDSEDELIX-TYYBGVCCSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.930244 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H2FeO4-2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.90 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=CC(=O)[O-])C(=O)[O-].[Fe] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=C/C(=O)[O-])\C(=O)[O-].[Fe] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 169.930244 9 0 0 0 1 1 0 0 2 -1