71221880 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 8 8 8 8 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 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 22 23 7 15 13 19 15 19 6 7 8 9 10 24 25 26 27 28 29 30 31 32 33 34 35 36 12 13 14 37 16 38 39 40 41 42 43 44 17 45 46 47 18 20 19 21 22 48 23 49 23 50 51 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 11 12 13 14 37 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 40 41 42 43 44 45 46 47 48 49 50 51 8.9282 5.4641 7.1962 6.3301 9.7942 10.6603 8.9282 9.2942 10.2942 10.6603 3.732 2.866 4.5981 3.732 8.0622 2 8.0622 7.1962 6.3301 8.9282 7.1962 8.9282 8.0622 10.8723 11.2708 8.7162 8.3176 9.8312 8.9842 8.7573 9.7573 10.6042 10.8312 11.2803 10.6603 10.0403 4.269 3.2646 2.4675 4.9966 4.1996 3.112 3.732 4.352 1.69 1.4631 2.31 9.4651 6.6592 9.4651 8.0622 0.25 -1.75 0.25 -0.25 1.75 2.25 1.25 2.616 0.884 3.25 -1.75 -1.25 -1.25 -2.75 -0.25 -1.75 -1.25 -1.75 -1.25 -1.75 -2.75 -2.75 -3.25 1.6674 2.3577 1.8326 1.1423 2.926 3.153 2.306 0.574 0.347 1.194 3.25 3.87 3.25 -2.06 -0.7751 -0.7751 -0.7751 -0.7751 -2.75 -3.37 -2.75 -1.2131 -2.06 -2.2869 -1.44 -3.06 -3.06 -3.87 3 8 8 8 8 8 8 11 17 17 18 20 21 22 14 18 20 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 389 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000F00A09802320880000400880220D208000200002400000888010008C808263280351882310024C00108A987CBC8A08F80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 O2-(2,2-dimethylbutyl) O1-(2-methylbutyl) benzene-1,2-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 benzene-1,2-dicarboxylic acid O2-(2,2-dimethylbutyl) ester O1-(2-methylbutyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-<I>O</I>-(2,2-dimethylbutyl) 1-<I>O</I>-(2-methylbutyl) benzene-1,2-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-O-(2,2-dimethylbutyl) 1-O-(2-methylbutyl) benzene-1,2-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 O2-(2,2-dimethylbutyl) O1-(2-methylbutyl) benzene-1,2-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 benzene-1,2-dicarboxylic acid O2-(2,2-dimethylbutyl) ester O1-(2-methylbutyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28O4/c1-6-14(3)12-22-17(20)15-10-8-9-11-16(15)18(21)23-13-19(4,5)7-2/h8-11,14H,6-7,12-13H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FPRBDLCIUVCIAX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.19875937 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H28O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)(C)CC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.19875937 23 1 0 1 0 0 0 0 1 -1