58774010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 29 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 7 9 9 9 2 3 5 14 8 8 9 6 7 8 10 11 12 13 15 16 17 6 6 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 5 2 7 6 8 10 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 4.5981 3.732 4.5981 3.732 2.866 2.866 2 3.732 4.5981 2.3291 1.69 1.4631 2.31 3.732 4.9081 5.135 4.2881 -0.94 -1.44 0.06 1.56 -0.94 0.06 -1.44 0.56 2.06 0.37 -0.9031 -1.75 -1.9769 -2.06 1.5231 2.37 2.5969 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 119 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603000000000040000000000000000000000000000200000000000000000000000001A00000800000804808002020800000600880020D208000000000020000008000000400004000021000010000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;methyl (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 methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;methyl (<I>Z</I>)-3-hydroxybut-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;methyl (Z)-3-hydroxybut-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;methyl (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 methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H8O3.Cu/c1-4(6)3-5(7)8-2;/h3,6H,1-2H3;/b4-3-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WZFLDKTUMUQCPY-LNKPDPKZSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 178.976941 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H8CuO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 179.66 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(=O)OC)O.[Cu] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C/C(=O)OC)/O.[Cu] 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 2021.05.07 178.976941 9 0 0 0 1 1 0 0 2 -1