54692997 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 13 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 3 8 -1 9 -1 10 -1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 28 28 28 11 17 12 18 13 19 17 18 19 23 24 25 14 29 30 15 31 32 16 33 34 35 36 37 38 39 40 41 42 43 20 21 22 23 44 24 45 25 46 26 27 28 47 48 49 50 51 52 53 54 55 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 20 17 44 23 8 26 1 1 21 18 45 24 9 27 1 1 22 19 46 25 10 28 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 7.1962 3.732 7.1962 10.6603 4.5981 8.0622 8.9282 6.3301 7.1962 8.0622 2.866 8.0622 10.6603 2 8.0622 11.5263 4.5981 7.1962 9.7942 5.4641 6.3301 9.7942 6.3301 6.3301 8.9282 7.1962 5.4641 8.9282 2.4675 3.2646 8.6728 8.2742 10.4482 10.0497 2.31 1.4631 1.69 7.4422 8.0622 8.6822 11.8363 12.0632 11.2163 5.4641 5.7932 10.3312 7.5062 7.7331 6.8862 5.7741 4.9272 5.1541 8.3082 8.9282 9.5482 1 3 -3 3 1.5 -1.5 3 1.5 0 1.5 2.5 -3.5 4 3 -4.5 4.5 2.5 -2 2.5 3 -1.5 1.5 2.5 -0.5 1 3 0 0 2.025 2.025 -3.6077 -2.9174 4.5826 3.8923 3.5369 3.31 2.4631 -4.5 -5.12 -4.5 3.9631 4.81 5.0369 3.62 -1.81 1.19 2.4631 3.31 3.5369 0.5369 0.31 -0.5369 0 -0.62 0 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 9 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000010000000000000000000000000000000000000000000000000000000001A00000000000804A08002020800000400880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 aluminum;(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 aluminum;(Z)-4-ethoxy-4-oxo-2-buten-2-olate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 aluminum;(<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 aluminum;(Z)-4-ethoxy-4-oxobut-2-en-2-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 aluminum;(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 aluminum;(Z)-4-ethoxy-4-keto-but-2-en-2-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/3C6H10O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*4,7H,3H2,1-2H3;/q;;;+3/p-3/b3*5-4-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TYYXSAFYWXHYTF-VNGPFPIXSA-K Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.1470458 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H27AlO9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.4 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-].CCOC(=O)C=C(C)[O-].[Al+3] 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.CCOC(=O)/C=C(\[O-])/C.[Al+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 148 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.1470458 28 0 0 0 3 3 0 0 4 -1