59033960 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 40 8 8 8 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 2 8 -1 9 -1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 2 3 8 9 5 15 6 6 11 7 10 7 16 12 17 13 18 19 20 21 14 22 23 24 25 26 27 28 29 30 6 6 6 6 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 2 10 7 6 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 29 30 3.732 2.866 4.5981 5.4641 2.866 4.5981 3.732 3.232 4.4981 2 5.4641 3.4057 5.4378 6.3301 2.3291 3.732 2.612 4.3904 2.31 1.4631 1.69 5.252 4.8535 2.9308 3.9883 5.9127 5.5454 6.6401 6.8671 6.0201 -0.8246 -0.3246 -0.3246 1.1754 0.6754 0.6754 1.1754 -1.6906 -1.4674 1.1754 2.1754 -2.6754 -1.1254 2.6754 -0.6346 1.7954 -1.6906 -2.078 1.7124 1.4854 0.6385 2.758 2.0678 -3.0739 -2.8875 -1.5239 -0.5148 2.1385 2.9854 3.2123 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 153 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 00000371E0703000000000000100000000000000000000000000200000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000808000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethylene;ethyl (Z)-3-hydroxybut-2-enoate;zirconium(2+) IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 ethene;(Z)-3-hydroxy-2-butenoic acid ethyl ester;zirconium(2+) IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethene;ethyl (<I>Z</I>)-3-hydroxybut-2-enoate;zirconium(2+) IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethene;ethyl (Z)-3-hydroxybut-2-enoate;zirconium(2+) IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethene;ethyl (Z)-3-oxidanylbut-2-enoate;zirconium(2+) IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ethylene;(Z)-3-hydroxybut-2-enoic acid ethyl ester;zirconium(2+) InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H10O3.2C2H3.Zr/c1-3-9-6(8)4-5(2)7;2*1-2;/h4,7H,3H2,1-2H3;2*1H,2H2;/q;2*-1;+2/b5-4-;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HEZRECIOCJEINI-OAWHIZORSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.014643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H16O3Zr Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.46 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)O.C=[CH-].C=[CH-].[Zr+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C=C(/C)\O.C=[CH-].C=[CH-].[Zr+2] 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 2021.05.07 274.014643 14 0 0 0 1 1 0 0 4 -1