54690050 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 28 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 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 2 3 8 22 9 23 14 16 15 17 16 17 10 12 11 13 16 20 17 21 24 25 26 27 28 29 18 30 31 19 32 33 34 35 36 37 38 39 6 6 1 1 1 1 1 1 1 1 2 2 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 1 8 2 12 10 20 16 2 1 9 3 13 11 21 17 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 8.0622 8.9282 7.1962 12.3923 3.732 11.5263 4.5981 9.7942 6.3301 10.6603 5.4641 9.7942 6.3301 13.2583 2.866 11.5263 4.5981 14.1244 2 10.6603 5.4641 8.9282 7.1962 9.1742 9.7942 10.4142 5.7101 6.3301 6.9501 12.8598 13.6569 2.4675 3.2646 14.4344 14.6613 13.8144 2.31 1.4631 1.69 -0.06 0.44 0.44 0.44 0.44 -1.06 -1.06 -0.06 -0.06 0.44 0.44 -1.06 -1.06 -0.06 -0.06 -0.06 -0.06 0.44 0.44 1.06 1.06 1.06 1.06 -1.06 -1.68 -1.06 -1.06 -1.68 -1.06 -0.5349 -0.5349 -0.5349 -0.5349 -0.0969 0.75 0.9769 0.9769 0.75 -0.0969 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000080000000000000000000000000000000000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (E)-3-hydroxybut-2-enoate;nickel IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-hydroxy-2-butenoic acid ethyl ester;nickel IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (<I>E</I>)-3-hydroxybut-2-enoate;nickel IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (E)-3-hydroxybut-2-enoate;nickel IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (E)-3-oxidanylbut-2-enoate;nickel IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-hydroxybut-2-enoic acid ethyl ester;nickel InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C6H10O3.Ni/c2*1-3-9-6(8)4-5(2)7;/h2*4,7H,3H2,1-2H3;/b2*5-4+; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WOBGCSORVIYRIC-WDTNTSJCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.061330 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H20NiO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.98 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Ni] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.[Ni] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.061330 19 0 0 0 2 2 0 0 3 -1