60196431 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 17 17 8 8 8 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 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 19 23 7 13 17 18 13 7 8 24 25 10 26 9 27 28 11 29 30 12 31 32 15 33 34 35 36 37 14 16 38 39 40 41 42 17 43 44 45 46 19 20 21 22 47 23 48 23 49 1 1 1 1 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 2 1 1 2 1 2 1 1 1 7 3 6 10 26 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 2 3.732 6.3301 3.732 4.5981 7.1962 6.3301 7.1962 8.0622 5.4641 8.0622 5.4641 5.4641 5.4641 8.9282 4.5981 4.5981 3.732 2.866 4.5981 2.866 4.5981 3.732 7.4082 7.8067 6.8671 6.9841 6.5856 8.2742 8.6728 4.8535 5.252 7.8501 7.4516 6.0841 5.4641 4.8441 5.6762 6.0747 9.2382 9.4651 8.6182 4.386 3.9875 4.8101 5.2087 5.135 2.3291 5.135 -3 -6 1.5 -2 1.5 3 2.5 4 4.5 3 5.5 4 1 0 6 -0.5 -1.5 -3 -3.5 -3.5 -4.5 -4.5 -5 2.4174 3.1077 2.19 4.5826 3.8923 3.9174 4.6077 3.1077 2.4174 6.0826 5.3923 4 4.62 4 -0.5826 0.1077 5.4631 6.31 6.5369 0.0826 -0.6077 -2.0826 -1.3923 -3.19 -4.81 -4.81 3 8 8 8 8 8 8 7 18 18 19 20 21 22 10 19 20 21 22 23 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000060000000000000000000000000000000000300000000000000000010000001A02000000000816A09022320E80000400880020D20800020800202540088801060B880C263385331A823820A4C01108A807C2C0800000200000008008000040000001001000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethylhexyl 4-(2,4-dichlorophenoxy)butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,4-dichlorophenoxy)butanoic acid octan-3-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 octan-3-yl 4-(2,4-dichlorophenoxy)butanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 octan-3-yl 4-(2,4-dichlorophenoxy)butanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 octan-3-yl 4-[2,4-bis(chloranyl)phenoxy]butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,4-dichlorophenoxy)butyric acid 1-ethylhexyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H26Cl2O3/c1-3-5-6-8-15(4-2)23-18(21)9-7-12-22-17-11-10-14(19)13-16(17)20/h10-11,13,15H,3-9,12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZAPVNKQEZNTYQV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.1259001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H26Cl2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(CC)OC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(CC)OC(=O)CCCOC1=C(C=C(C=C1)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.1259001 23 1 0 1 0 0 0 0 1 -1