60196424 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 56 57 58 59 60 61 62 63 22 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 24 24 24 25 25 25 26 26 26 27 27 27 2 3 4 5 11 29 10 28 17 32 16 33 22 24 23 25 23 22 14 15 30 12 13 31 43 44 45 40 41 42 37 38 39 34 35 36 19 20 18 21 46 47 48 49 50 51 22 52 23 53 26 54 55 27 56 57 58 59 60 61 62 63 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 16 5 19 20 52 22 2 1 17 4 18 21 53 23 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 56 57 58 59 60 61 62 63 7.7262 8.4333 7.0191 8.4333 7.0191 3.673 11.7794 11.3311 4.1213 7.2779 8.1745 8.8816 7.2086 6.5708 8.2438 6.0532 9.3992 9.6581 5.7944 5.3461 10.1063 4.3801 11.0723 2.7071 12.7453 2 13.4524 6.4202 9.0322 6.679 7.7361 8.2728 7.1796 8.4043 8.8427 8.0834 7.0092 6.1324 6.1324 7.0481 6.6097 7.369 8.4432 9.32 9.32 9.0592 9.8185 10.2569 6.3932 5.6339 5.1955 5.5065 9.9459 2.9691 2.1992 12.4833 13.2532 1.5616 1.5616 2.4384 13.8908 13.8908 13.014 0 -0.7071 0.7071 0.7071 -0.7071 -1.6037 1.6037 -0.0694 0.0694 1.673 -1.673 -2.3801 -1.9318 2.3801 1.9318 -0.4483 0.4483 -0.5176 0.5176 -1.1554 1.1554 -0.8966 0.8966 -1.3449 1.3449 -2.052 2.052 0.5466 -0.5466 1.5126 -1.2346 1.306 -1.306 1.333 2.0923 2.5307 2.8186 2.8186 1.9417 -1.333 -2.0923 -2.5307 -2.8186 -2.8186 -1.9417 -0.6781 -1.1165 -0.3572 0.6781 1.1165 0.3572 -1.7543 1.7543 -0.783 -0.9892 0.783 0.9892 -1.6136 -2.4904 -2.4904 1.6136 2.4904 2.4904 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371F0783C00000002000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000000020000008000000400014000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 ethyl (E)-3-hydroxybut-2-enoate;propan-2-ol;titanium IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (E)-3-hydroxy-2-butenoic acid ethyl ester;2-propanol;titanium IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 ethyl (E)-3-hydroxybut-2-enoate;propan-2-ol;titanium IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 ethyl (E)-3-oxidanylbut-2-enoate;propan-2-ol;titanium IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (E)-3-hydroxybut-2-enoic acid ethyl ester;propan-2-ol;titanium InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h2*4,7H,3H2,1-2H3;2*3-4H,1-2H3;/b2*5-4+;;; InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 NWNRYEJYSHNVFY-NZTFDADUSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 428.188964 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C18H36O8Ti Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 428.34064 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.CC(C)O.CC(C)O.[Ti] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.CC(O)C.CC(O)C.[Ti] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 134 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 428.188964 27 0 0 0 2 2 0 0 5 15