22600192 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 30 8 8 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 -1 3 -1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 16 17 16 17 8 10 11 16 9 12 13 17 14 26 27 15 28 29 20 30 31 21 32 33 22 34 35 23 36 37 18 38 39 19 40 41 24 42 43 25 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 8.0622 7.1962 8.9282 6.3301 9.7942 5.4641 10.6603 4.5981 11.5263 4.9641 5.9641 11.1603 10.1603 3.732 12.3923 6.3301 9.7942 2.866 13.2583 3.9641 5.4641 12.1603 10.6603 2 14.1244 4.1996 4.9966 11.1278 11.9248 5.5467 4.8564 6.439 6.439 11.2679 10.5776 9.6853 9.6853 4.1306 3.3335 12.7908 11.9938 2.4675 3.2646 12.8598 13.6569 3.9641 3.3441 3.9641 4.9272 5.1541 6.001 12.1603 12.7803 12.1603 10.1233 10.9703 11.1972 2.31 1.4631 1.69 14.4344 14.6613 13.8144 0.616 0.116 0.116 1.616 1.616 0.116 0.116 -0.384 -0.384 0.9821 -0.75 0.9821 -0.75 0.116 0.116 0.616 0.616 -0.384 -0.384 0.9821 -1.616 0.9821 -1.616 0.116 0.116 -0.8589 -0.8589 -0.8589 -0.8589 1.1941 1.5926 -1.1485 -0.3515 1.5926 1.1941 -0.3515 -1.1485 0.591 0.591 0.591 0.591 -0.8589 -0.8589 -0.8589 -0.8589 1.602 0.9821 0.3621 -1.306 -2.153 -1.926 0.3621 0.9821 1.602 -1.926 -2.153 -1.306 0.653 0.426 -0.4209 -0.4209 0.426 0.653 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 131 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000020000000000000000000000000000000000000000000000000000001A00000000000E0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2,2-diethylhexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2,2-diethylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2,2-diethylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2,2-diethylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2,2-diethylhexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 zinc;2,2-diethylhexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C10H20O2.Zn/c2*1-4-7-8-10(5-2,6-3)9(11)12;/h2*4-8H2,1-3H3,(H,11,12);/q;;+2/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UNHRUFTYPWKHEI-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.206151 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H38O4Zn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Zn+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Zn+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.206151 25 0 0 0 0 0 0 0 3 -1