54719560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 -1 7 -1 2 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 18 18 18 19 19 19 8 12 9 13 12 13 16 17 10 20 21 11 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 19 32 33 34 35 36 37 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 14 12 30 16 6 18 1 1 15 13 31 17 7 19 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 3.732 7.1962 3.732 6.3301 4.5981 4.5981 3.732 8.0622 4.5981 8.9282 4.5981 6.3301 3.732 5.4641 2.866 4.5981 2.866 3.732 2 7.6636 8.4607 5.2087 4.8101 9.2382 9.4651 8.6182 3.9781 4.5981 5.2181 5.4641 2.3291 4.042 3.1951 3.422 2.31 1.4631 1.69 1.44 3.44 -2.56 1.94 -1.06 1.94 0.44 2.94 -3.06 3.44 -4.06 2.94 -1.56 3.44 -1.06 2.94 -0.06 3.44 0.44 2.4651 2.4651 -3.1677 -2.4774 2.9031 3.75 3.9769 -4.06 -4.68 -4.06 4.06 -1.37 3.9769 3.75 2.9031 0.9769 0.75 -0.0969 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000020000000000000000000000000000000000000000000000000000000001A00000000000804A08002020800000400880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(Z)-4-ethoxy-4-oxo-but-2-en-2-olate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(Z)-4-ethoxy-4-oxo-2-buten-2-olate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(<I>Z</I>)-4-ethoxy-4-oxobut-2-en-2-olate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(Z)-4-ethoxy-4-oxobut-2-en-2-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(Z)-4-ethoxy-4-oxidanylidene-but-2-en-2-olate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;(Z)-4-ethoxy-4-keto-but-2-en-2-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C6H10O3.Mg/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/q;;+2/p-2/b2*5-4-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TZGDDVJHSYWGDE-SJGYQHGCSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.0953800 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H18MgO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.57 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C=C(C)[O-].CCOC(=O)C=C(C)[O-].[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)/C=C(\[O-])/C.CCOC(=O)/C=C(\[O-])/C.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 282.0953800 19 0 0 0 2 2 0 0 3 -1