70570144 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 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 16 17 17 17 18 19 20 20 20 21 21 23 23 23 10 13 21 22 22 5 7 9 24 6 25 26 8 27 28 10 29 30 11 31 32 33 34 35 36 37 12 38 39 40 41 42 14 15 18 43 19 44 20 21 45 46 18 19 22 47 48 23 49 50 51 52 53 54 55 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 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 9 24 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 52 53 54 55 5.4641 6.3301 4.5981 3.732 3.732 2.866 4.5981 2.866 2.866 4.5981 2 2 5.4641 6.3301 4.5981 7.1962 5.4641 6.3301 4.5981 7.1962 6.3301 5.4641 8.0622 3.732 3.9441 4.3426 2.654 2.2554 4.8101 5.2087 3.0781 3.4766 3.176 2.3291 2.556 4.386 3.9875 1.788 1.3894 1.38 2 2.62 6.8671 4.0611 7.4082 7.8067 6.8671 4.0611 6.9841 6.5856 6.1181 5.7196 8.3722 8.5991 7.7522 -0.75 3.75 3.75 -2.75 -3.75 -4.25 -2.25 -5.25 -2.25 -1.25 -5.75 -6.75 0.25 0.75 0.75 5.25 2.25 1.75 1.75 6.25 4.75 3.25 6.75 -2.13 -4.3326 -3.6423 -3.6674 -4.3577 -2.8326 -2.1423 -5.8326 -5.1423 -1.7131 -1.94 -2.7869 -0.6674 -1.3577 -5.1674 -5.8577 -6.75 -7.37 -6.75 0.44 0.44 4.6674 5.3577 2.06 2.06 6.8326 6.1423 5.3326 4.6423 6.2131 7.06 7.2869 3 8 8 8 8 8 8 4 13 13 14 15 17 17 9 14 15 18 19 18 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 295 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000300000000000000000010000001A00000000000D04A09802320E80000400880220D208000208002420000888010608C80C263284351A823920A4C01108A98788ECECCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-(3-methyloctoxy)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-methyloctoxy)benzoic acid butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-(3-methyloctoxy)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-(3-methyloctoxy)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-(3-methyloctoxy)benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3-methyloctoxy)benzoic acid butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O3/c1-4-6-8-9-17(3)14-16-22-19-12-10-18(11-13-19)20(21)23-15-7-5-2/h10-13,17H,4-9,14-16H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QUCRKDDXXQHEMW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.23514488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C)CCOC1=CC=C(C=C1)C(=O)OCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C)CCOC1=CC=C(C=C1)C(=O)OCCCC 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 2021.05.07 320.23514488 23 1 0 1 0 0 0 0 1 -1