17998037 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 3 3 4 5 5 5 5 6 6 6 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 16 17 17 18 18 19 19 20 20 21 21 22 15 16 16 23 51 23 6 8 24 25 7 26 27 9 30 31 10 28 29 13 14 32 11 33 34 12 35 36 15 37 38 39 40 41 42 43 44 45 46 17 18 19 20 23 21 47 22 48 22 49 50 1 1 2 1 1 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 2 1 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 43 44 45 46 47 48 49 50 51 6.001 4.269 2.5369 3.403 8.5991 8.5991 9.4651 7.7331 9.4651 7.7331 6.8671 6.8671 10.3312 8.5991 6.001 5.135 5.135 4.269 6.001 4.269 6.001 5.135 3.403 8.8112 9.2097 8.3871 7.9885 7.521 7.1225 9.6772 10.0757 10.0021 7.9451 8.3437 6.655 6.2565 7.0791 7.4776 10.6412 10.8681 10.0212 8.9091 8.0622 8.2891 5.789 5.3905 6.538 3.732 6.538 5.135 2 -2 -2 -4 -2.5 2.5 3.5 4 2 5 1 0.5 -0.5 5.5 5.5 -1 -2.5 -3.5 -4 -4 -5 -5 -5.5 -3.5 1.9174 2.6077 4.0826 3.3923 2.5826 1.8923 3.4174 4.1077 4.69 0.4174 1.1077 1.0826 0.3923 -1.0826 -0.3923 4.9631 5.81 6.0369 6.0369 5.81 4.9631 -0.4174 -1.1077 -3.69 -5.31 -5.31 -6.12 -3.69 8 8 8 8 8 8 17 17 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 351 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000D00A09802320880000600880220D208000200002400000888010008C808263280351882710024C00108B987CBC8E08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(9-methyldecoxycarbonyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[9-methyldecoxy(oxo)methyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(9-methyldecoxycarbonyl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(9-methyldecoxycarbonyl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(9-methyldecoxycarbonyl)benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(9-methyldecoxycarbonyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28O4/c1-15(2)11-7-5-3-4-6-10-14-23-19(22)17-13-9-8-12-16(17)18(20)21/h8-9,12-13,15H,3-7,10-11,14H2,1-2H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DXPAZIINIRLKMZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.6 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 CC(C)CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.19875937 23 0 0 0 0 0 0 0 1 -1