58773983 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 29 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 12 12 12 3 4 5 9 11 26 9 6 7 13 8 14 15 16 17 18 19 20 21 10 11 22 12 23 24 25 6 6 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 2 6 7 13 3 1 10 9 22 11 3 12 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 4.5981 3.732 3.732 4.5981 4.5981 4.5981 5.4641 5.4641 3.732 2.866 2.866 2 4.5981 4.386 3.9875 5.1541 6.001 5.7741 5.7741 6.001 5.1541 2.3291 1.69 1.4631 2.31 3.732 -1.69 0.81 -2.19 -0.69 1.31 2.31 0.81 2.81 -0.19 -0.69 -1.69 -2.19 0.69 2.8926 2.2023 0.2731 0.5 1.3469 2.2731 3.12 3.3469 -0.38 -1.6531 -2.5 -2.7269 -2.81 3 5 7 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 166 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000040000000000000000000000000000200000000000000000000000001A00000800000814A08002020800000600880020D208000000000020000008000000400004000021000210000000000021000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;sec-butyl (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 butan-2-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-yl (<I>Z</I>)-3-hydroxybut-2-enoate;copper IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-yl (Z)-3-hydroxybut-2-enoate;copper IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-yl (Z)-3-oxidanylbut-2-enoate;copper IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 copper;(Z)-3-hydroxybut-2-enoic acid sec-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H14O3.Cu/c1-4-7(3)11-8(10)5-6(2)9;/h5,7,9H,4H2,1-3H3;/b6-5-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PSXMPCAWIDYPGR-YSMBQZINSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.023891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14CuO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 221.74 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)OC(=O)C=C(C)O.[Cu] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)OC(=O)/C=C(/C)\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 2021.05.07 221.023891 12 1 0 1 1 1 0 0 2 -1