5489946 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 5 -1 6 -1 7 -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 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 17 2 5 20 44 23 2 1 18 3 6 21 45 24 2 1 19 4 7 22 46 25 2 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 5.4641 3.732 7.1962 5.4641 5.4641 6.3301 4.5981 6.3301 7.1962 2.866 2.866 8.0622 5.4641 2 8.0622 6.3301 4.5981 7.1962 4.5981 4.5981 8.0622 3.732 5.4641 8.0622 2.866 5.4641 8.9282 2 2.4675 3.2646 8.6728 8.2742 5.252 4.8535 2.31 1.4631 1.69 7.4422 8.0622 8.6822 6.6401 6.8671 6.0201 4.0611 8.5991 3.732 4.8441 5.4641 6.0841 9.2382 9.4651 8.6182 2.31 1.4631 1.69 0.25 -0.75 -0.75 2.25 -0.75 0.75 0.75 -2.25 2.25 0.75 -1.25 -1.25 3.25 -0.75 -2.25 3.75 -1.25 0.25 1.75 -2.25 0.75 2.25 -2.75 1.75 1.75 -3.75 2.25 2.25 -1.725 -1.725 -1.3577 -0.6674 3.8326 3.1423 -0.2131 -0.44 -1.2869 -2.25 -2.87 -2.25 3.2131 4.06 4.2869 -2.56 0.44 2.87 -3.75 -4.37 -3.75 1.7131 2.56 2.7869 2.7869 2.56 1.7131 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000010000000000000000000000000000000000000000000000000000000001A00000000000804A080020208000004008800A05200000008002020000000000000481000000000000000000000000400000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 aluminum;(E)-1-ethoxy-3-oxo-but-1-en-1-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 aluminum;(E)-1-ethoxy-3-oxo-1-buten-1-olate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 aluminum;(<I>E</I>)-1-ethoxy-3-oxobut-1-en-1-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 aluminum;(E)-1-ethoxy-3-oxobut-1-en-1-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 aluminum;(E)-1-ethoxy-3-oxidanylidene-but-1-en-1-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 aluminum;(E)-1-ethoxy-3-keto-but-1-en-1-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/3C6H10O3.Al/c3*1-3-9-6(8)4-5(2)7;/h3*4,8H,3H2,1-2H3;/q;;;+3/p-3/b3*6-4+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZNOHKYHCWNBMDO-VSBSIAEVSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.1470458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H27AlO9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=CC(=O)C)[O-].CCOC(=CC(=O)C)[O-].CCOC(=CC(=O)C)[O-].[Al+3] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCO/C(=C/C(=O)C)/[O-].CCO/C(=C/C(=O)C)/[O-].CCO/C(=C/C(=O)C)/[O-].[Al+3] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.1470458 28 0 0 0 3 3 0 0 4 -1