54707105 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 29 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 1 1 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 8 20 9 21 10 11 10 16 11 17 12 14 13 15 12 13 22 23 24 25 26 27 28 29 18 30 31 19 32 33 34 35 36 37 38 39 6 6 6 6 1 1 1 1 2 2 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 1 8 2 14 12 10 22 1 1 9 3 15 13 11 23 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 31 32 33 34 35 36 37 38 39 4.5981 3.732 5.4641 5.4641 3.732 6.3301 2.866 3.732 5.4641 5.4641 3.732 4.5981 4.5981 2.866 6.3301 6.3301 2.866 7.1962 2 3.1951 6.001 4.5981 4.5981 3.176 2.3291 2.556 6.0201 6.8671 6.6401 6.1181 5.7196 3.0781 3.4766 7.5062 7.7331 6.8862 1.69 1.4631 2.31 0 0.5 -0.5 0.5 -0.5 2 -2 1.5 -1.5 1.5 -1.5 2 -2 2 -2 3 -3 3.5 -3.5 0.19 -0.19 2.62 -2.62 2.5369 2.31 1.4631 -2.5369 -2.31 -1.4631 3.5826 2.8923 -3.5826 -2.8923 2.9631 3.81 4.0369 -2.9631 -3.81 -4.0369 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000040000000000000000000000000000204000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;ethyl (Z)-3-hydroxybut-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;(Z)-3-hydroxy-2-butenoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;ethyl (<I>Z</I>)-3-hydroxybut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;ethyl (Z)-3-hydroxybut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;ethyl (Z)-3-oxidanylbut-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;(Z)-3-hydroxybut-2-enoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C6H10O3.Cu/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 PHEOPLDBPSLALW-SJGYQHGCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.055585 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H20CuO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.83 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Cu] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)/C=C(\O)/C.CCOC(=O)/C=C(\O)/C.[Cu] 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 2021.05.07 323.055585 19 0 0 0 2 2 0 0 3 -1