59033962 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 22 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 10 -1 11 -1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 13 14 14 14 2 3 10 11 7 15 8 8 13 10 27 11 28 9 12 9 16 17 18 19 20 21 14 22 23 24 25 26 6 6 6 6 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 12 9 8 16 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 3.81 2.944 4.676 5.542 2.31 5.5157 2.944 4.676 3.81 3.31 4.576 2.078 5.542 6.4081 2.407 3.81 3.4177 4.4684 2.388 1.541 1.768 5.33 4.9315 6.7181 6.945 6.0981 2 5.9907 -1.0117 -0.5117 -0.5117 0.9883 -1.8777 -1.3125 0.4883 0.4883 0.9883 -1.8777 -1.6545 0.9883 1.9883 2.4883 -0.8217 1.6083 -2.4883 -2.2651 1.5252 1.2983 0.4514 2.5709 1.8806 1.9514 2.7983 3.0252 -2.4147 -1.711 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 161 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733000000002000000000000000000000000000000200000000000000000000000001E00100800000804A08006020800400600A80020D308000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (Z)-3-hydroxybut-2-enoate;methanimine;titanium(2+) IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-hydroxy-2-butenoic acid ethyl ester;methanimine;titanium(2+) IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (<I>Z</I>)-3-hydroxybut-2-enoate;methanimine;titanium(2+) IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (Z)-3-hydroxybut-2-enoate;methanimine;titanium(2+) IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (Z)-3-oxidanylbut-2-enoate;methanimine;titanium(2+) IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-hydroxybut-2-enoic acid ethyl ester;methanidylideneamine;titanium(2+) InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H10O3.2CH2N.Ti/c1-3-9-6(8)4-5(2)7;2*1-2;/h4,7H,3H2,1-2H3;2*1-2H;/q;2*-1;+2/b5-4-;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RTUVIKQKADJCMX-OAWHIZORSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.0483830 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14N2O3Ti Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.08 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)O.[CH-]=N.[CH-]=N.[Ti+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C=C(/C)\O.[CH-]=N.[CH-]=N.[Ti+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.0483830 14 0 0 0 1 1 0 0 4 -1