58773985 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 8 8 8 9 9 9 10 10 10 2 4 5 17 7 8 7 6 9 7 11 10 12 13 14 15 16 18 19 20 6 6 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 5 2 9 6 7 11 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 4.5981 3.732 3.732 4.5981 2.866 2.866 3.732 4.5981 2 4.5981 2.3291 4.8101 5.2087 1.69 1.4631 2.31 3.732 5.2181 4.5981 3.9781 -1.44 -1.94 1.06 -0.44 -1.44 -0.44 0.06 1.56 -1.94 2.56 -0.13 0.9774 1.6677 -1.4031 -2.25 -2.4769 -2.56 2.56 3.18 2.56 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 131 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371C0603000000000080000000000000000000000000000200000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (Z)-3-hydroxybut-2-enoate;nickel IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-hydroxy-2-butenoic acid ethyl ester;nickel IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (<I>Z</I>)-3-hydroxybut-2-enoate;nickel IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (Z)-3-hydroxybut-2-enoate;nickel IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (Z)-3-oxidanylbut-2-enoate;nickel IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-hydroxybut-2-enoic acid ethyl ester;nickel InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H10O3.Ni/c1-3-9-6(8)4-5(2)7;/h4,7H,3H2,1-2H3;/b5-4-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JMZRYPIOVFGNAK-MKWAYWHRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 187.998336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H10NiO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 188.83 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)O.[Ni] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C=C(/C)\O.[Ni] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 187.998336 10 0 0 0 1 1 0 0 2 -1