71505434 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 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 1 2 2 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 22 22 22 23 23 23 8 34 13 18 11 13 21 23 7 8 24 25 9 26 27 11 13 10 28 29 12 30 31 14 15 32 33 16 17 35 36 37 19 38 20 39 22 40 41 21 42 21 43 44 45 46 47 48 49 1 1 1 1 2 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 8 1 6 11 13 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 4.232 4.5981 2 5.4641 2.866 3.232 3.732 3.732 3.232 3.732 2.866 3.232 4.5981 2.866 3.732 3.732 2 5.4641 3.732 2 2.866 5.4641 2 2.7571 2.7571 4.207 4.207 2.7571 2.7571 4.207 4.207 2.7571 2.7571 4.852 4.269 4.042 3.1951 4.269 1.4631 5.6762 6.0747 4.269 1.4631 6.0841 5.4641 4.8441 1.69 1.4631 2.31 -0.9641 1.4019 -0.0981 -0.0981 -4.5981 0.7679 1.634 -0.0981 2.5 3.366 -0.5981 4.232 0.4019 -1.5981 5.0981 -2.0981 -2.0981 1.9019 -3.0981 -3.0981 -3.5981 2.9019 -5.0981 1.1665 0.3694 1.2354 2.0325 2.8985 2.1015 2.9675 3.7646 4.6306 3.8335 -0.9641 4.7881 5.635 5.4081 -1.7881 -1.7881 1.3193 2.0096 -3.4081 -3.4081 2.9019 3.5219 2.9019 -4.5611 -5.4081 -5.635 3 8 8 8 8 8 8 8 14 14 16 17 19 20 1 16 17 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 374 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C44A09802320E800006008802A0D208020208002420000888014608C80D26368C351A82712024E0110BA98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-hydroxy-2-(4-methoxybenzoyl)octanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-[(4-methoxyphenyl)-oxomethyl]octanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-hydroxy-2-(4-methoxybenzoyl)octanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-hydroxy-2-(4-methoxybenzoyl)octanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(4-methoxyphenyl)carbonyl-2-oxidanyl-octanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-2-p-anisoyl-caprylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H26O5/c1-4-6-7-8-13-18(21,17(20)23-5-2)16(19)14-9-11-15(22-3)12-10-14/h9-12,21H,4-8,13H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SUCPFCPOKYJCER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.17802393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H26O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(C(=O)C1=CC=C(C=C1)OC)(C(=O)OCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(C(=O)C1=CC=C(C=C1)OC)(C(=O)OCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.17802393 23 1 0 1 0 0 0 0 1 -1