58906744 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 46 8 8 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 1 1 7 -1 8 -1 1 1 1 1 1 2 2 3 3 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 2 3 4 7 8 11 19 12 20 11 12 9 15 16 10 17 18 21 22 23 24 25 26 13 14 27 28 29 30 31 32 6 6 2 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 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 3.989 4.8551 3.7811 4.7322 5.7211 5.4753 2.9945 3.5823 2 3.1756 5.7211 4.5243 6.5871 4.3164 2.6302 2.6479 2.9863 4.1487 4.8551 3.1915 2.0648 1.3834 1.9352 2.6092 2.9234 3.742 6.8971 7.1241 6.2771 4.9228 4.1875 3.7099 -0.3992 0.1008 0.579 -1.0683 -1.3992 0.9391 -0.2946 -1.3127 -0.1901 -2.2263 -0.3992 1.2481 0.1008 2.2263 -0.7963 0.2194 -1.4836 -1.5649 0.7208 0.7706 0.4265 -0.1253 -0.8067 -1.9741 -2.7927 -2.4784 -0.4361 0.4108 0.6378 2.3552 2.8327 2.0974 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000008000000000000000000000000000000000000000000000000001A000008000000008080000208000002000800009008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;ethane;oxopalladium IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;ethane;oxopalladium IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;ethane;oxopalladium IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;ethane;oxopalladium IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethane;ethanoic acid;oxidanylidenepalladium IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;ethane;ketopalladium InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C2H4O2.2C2H5.O.Pd/c2*1-2(3)4;2*1-2;;/h2*1H3,(H,3,4);2*1H2,2H3;;/q;;2*-1;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AKUNVRPJXNYUPX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.01890 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H18O5Pd-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.08.13 300.65 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.O=[Pd] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.O=[Pd] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 300.01890 14 0 0 0 0 0 0 0 5 -1