6782 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 8 8 8 8 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 2 2 3 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 17 17 18 18 19 19 20 8 15 7 16 15 16 7 9 10 22 8 11 12 21 25 26 23 24 27 28 38 35 36 37 32 33 34 29 30 31 14 15 17 16 18 19 40 20 39 20 42 41 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 2 1 2 1 1 1 1 2 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 8.0622 4.5981 6.3301 5.4641 2.866 8.9282 3.732 8.0622 2 2.866 8.9282 9.7942 7.1962 6.3301 7.1962 5.4641 8.0622 6.3301 8.0622 7.1962 9.4651 2.866 7.8501 7.4516 4.1306 3.3335 2.31 1.4631 9.4842 10.3312 10.1042 9.5482 8.9282 8.3082 2.246 2.866 3.486 1.69 5.7932 8.5991 7.1962 8.5991 0.5 -1.5 0.5 0 -1.5 2 -1 1.5 -1 -2.5 3 1.5 -1 -1.5 0 -1 -1.5 -2.5 -2.5 -3 2.31 -0.88 2.0826 1.3923 -0.5251 -0.5251 -0.4631 -0.69 0.9631 1.19 2.0369 3 3.62 3 -2.5 -3.12 -2.5 -1.5369 -2.81 -1.19 -3.62 -2.81 8 8 8 8 8 8 13 13 14 17 18 19 14 17 18 19 20 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000000000D00A09802320880000400880220D208000200002400000888010008C808263280351882310024C00108A987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 diisobutyl benzene-1,2-dicarboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 benzene-1,2-dicarboxylic acid bis(2-methylpropyl) ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 bis(2-methylpropyl) benzene-1,2-dicarboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 bis(2-methylpropyl) benzene-1,2-dicarboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 benzene-1,2-dicarboxylic acid diisobutyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 MGWAVDBGNNKXQV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.04.04 4.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 278.151809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C16H22O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 278.34348 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 52.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 278.151809 20 0 0 0 0 0 0 0 1 1