70501849 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 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 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 20 20 20 21 21 21 22 22 22 19 20 19 5 6 9 23 7 8 10 24 7 25 26 8 27 28 29 30 31 32 11 33 34 12 13 14 35 36 15 37 16 38 39 40 41 17 42 17 43 18 19 44 45 21 46 47 22 48 49 50 51 52 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 1 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 52 3.732 2.866 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.5981 5.4641 5.4641 3.732 5.4641 5.4641 3.732 4.5981 4.5981 3.732 2.866 2.866 2 5.135 5.135 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.386 3.9875 5.6762 6.0747 6.001 3.1951 6.0841 5.4641 4.8441 6.001 3.1951 4.8101 5.2087 2.654 2.2554 3.0781 3.4766 1.69 1.4631 2.31 -4 -2.5 3.5 1.5 3 3 2 2 4.5 0.5 5 -0 -0 6 -1 -1 -1.5 -2.5 -3 -4.5 -5.5 -6 3.81 1.19 3.5826 2.8923 2.8923 3.5826 2.1077 1.4174 1.4174 2.1077 5.0826 4.3923 4.4174 5.1077 0.31 0.31 6 6.62 6 -1.31 -1.31 -3.0826 -2.3923 -3.9174 -4.6077 -6.0826 -5.3923 -5.4631 -6.31 -6.5369 8 8 8 8 8 8 10 10 12 13 15 16 12 13 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000306000000000000000010000001A00000000000D00A09802320880000400880220D2080002000020000008880100008808203280151082200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propyl 2-[4-(4-propylcyclohexyl)phenyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-propylcyclohexyl)phenyl]acetic acid propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propyl 2-[4-(4-propylcyclohexyl)phenyl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propyl 2-[4-(4-propylcyclohexyl)phenyl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propyl 2-[4-(4-propylcyclohexyl)phenyl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(4-propylcyclohexyl)phenyl]acetic acid propyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H30O2/c1-3-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)15-20(21)22-14-4-2/h8-9,12-13,16,18H,3-7,10-11,14-15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SSUDLQCWEUDNFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.224580195 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H30O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1CCC(CC1)C2=CC=C(C=C2)CC(=O)OCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC1CCC(CC1)C2=CC=C(C=C2)CC(=O)OCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 302.224580195 22 0 0 0 0 0 0 0 1 -1