54721127 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 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 4 5 8 10 9 11 10 11 16 38 17 39 12 20 21 13 22 23 14 15 24 25 26 27 28 29 16 30 17 31 18 19 32 33 34 35 36 37 6 6 1 1 1 1 2 2 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 14 10 30 16 6 18 3 1 15 11 31 17 7 19 3 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 6.8671 5.135 8.5991 6.001 7.7331 2.5369 11.1972 4.269 7.7331 5.135 8.5991 4.269 7.7331 4.269 9.4651 3.403 10.3312 3.403 10.3312 4.0569 3.6584 7.521 7.1225 3.649 4.269 4.889 7.1131 7.7331 8.3531 4.269 9.4651 2.783 3.403 4.023 9.7112 10.3312 10.9512 2 11.7341 1 -0 0 1.5 1.5 1.5 1.5 -0.5 -0.5 1 1 -1.5 -1.5 1.5 1.5 1 1 -0 0 0.0826 -0.6077 0.0826 -0.6077 -1.5 -2.12 -1.5 -1.5 -2.12 -1.5 2.12 2.12 -0 -0.62 -0 0 -0.62 0 1.19 1.19 1 1 14 15 16 17 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 00000371E0703800000000040000000000000000000000000000000000000000000000000000001A00000800000804A08002020800000600880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;ethyl 3-hydroxybut-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;3-hydroxy-2-butenoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;ethyl 3-hydroxybut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;ethyl 3-hydroxybut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;ethyl 3-oxidanylbut-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;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; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PHEOPLDBPSLALW-UHFFFAOYSA-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(C)O.CCOC(=O)C=C(C)O.[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 0 2 0 3 -1