70679366 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 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 16 17 17 18 18 20 21 22 22 12 14 22 48 19 23 49 23 7 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 39 40 17 18 19 20 21 19 22 41 42 20 43 21 44 45 46 23 47 1 1 1 1 2 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 22 2 16 23 47 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 5.4641 5.4641 4.5981 7.1962 8.0622 3.732 2.866 3.732 2.866 4.5981 2 4.5981 2 5.4641 5.4641 6.3301 6.3301 4.5981 5.4641 6.3301 4.5981 6.3301 7.1962 3.9441 4.3426 2.654 2.2554 3.52 3.1215 3.0781 3.4766 4.8101 5.2087 1.788 1.3894 4.386 3.9875 1.38 2 2.62 6.5422 6.9407 6.8671 4.0611 6.8671 4.0611 5.7932 5.4641 7.7331 -0.655 5.345 3.845 6.345 4.845 -3.655 -4.155 -2.655 -5.155 -2.155 -5.655 -1.155 -6.655 0.345 2.345 3.845 0.845 0.845 3.345 1.845 1.845 4.845 5.345 -4.2376 -3.5473 -3.5724 -4.2627 -2.0724 -2.7627 -5.7376 -5.0473 -2.7376 -2.0473 -5.0724 -5.7627 -0.5724 -1.2627 -6.655 -7.275 -6.655 3.2624 3.9527 0.535 0.535 2.155 2.155 4.535 5.965 6.655 8 8 8 8 8 8 3 14 14 15 15 17 18 22 17 18 20 21 20 21 2 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 347 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 2 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351A827920A4E01109A9878BCCB0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-octoxyphenyl)-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(4-octoxyphenyl)-4-oxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-octoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-keto-4-(4-octoxyphenyl)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H26O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,17,20H,2-7,12-13H2,1H3,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OGBZNFKCNDTUFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 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 CCCCCCCCOC1=CC=C(C=C1)C(=O)CC(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC1=CC=C(C=C1)C(=O)CC(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 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