70501855 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 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 21 21 21 20 21 20 5 6 9 22 7 8 10 23 7 24 25 8 26 27 28 29 30 31 11 32 33 12 13 14 34 35 15 36 16 37 38 39 40 17 41 17 42 18 19 20 43 44 45 46 47 48 49 1 1 2 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 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 18 17 19 20 43 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 2.866 2 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 3.732 4.5981 4.5981 2.866 4.5981 4.5981 2.866 3.732 3.732 4.5981 2.866 2 4.269 4.269 2.654 2.2554 5.2087 4.8101 2.2554 2.654 4.8101 5.2087 3.52 3.1215 4.8101 5.2087 5.135 2.3291 5.2181 4.5981 3.9781 5.135 2.3291 3.732 4.2881 5.135 4.9081 1.69 1.4631 2.31 -4.75 -3.25 2.75 0.75 2.25 2.25 1.25 1.25 3.75 -0.25 4.25 -0.75 -0.75 5.25 -1.75 -1.75 -2.25 -3.25 -3.75 -3.75 -5.25 3.06 0.44 2.8326 2.1423 2.1423 2.8326 1.3577 0.6674 0.6674 1.3577 4.3326 3.6423 3.6674 4.3577 -0.44 -0.44 5.25 5.87 5.25 -2.06 -2.06 -3.87 -4.2869 -4.06 -3.2131 -4.7131 -5.56 -5.7869 8 8 8 8 8 8 3 10 10 12 13 15 16 18 12 13 15 16 17 17 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000306000000000000000010000001A00000000000D00809802320880000400880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-propylcyclohexyl)phenyl]propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(4-propylcyclohexyl)phenyl]propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28O2/c1-4-5-15-6-8-17(9-7-15)18-12-10-16(11-13-18)14(2)19(20)21-3/h10-15,17H,4-9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QDAPUSPHQHPHTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.208930132 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H28O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1CCC(CC1)C2=CC=C(C=C2)C(C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.208930132 21 1 0 1 0 0 0 0 1 -1