70196131 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 8 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 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 12 13 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 24 24 24 13 17 16 47 16 23 24 23 7 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 16 39 15 40 41 42 43 44 18 19 20 45 21 46 22 48 22 49 23 50 51 52 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 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 13 1 11 16 39 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 10.6603 8.9282 10.6603 11.5263 9.7942 6.3301 7.1962 5.4641 8.0622 4.5981 8.9282 3.732 9.7942 2.866 2 9.7942 10.6603 11.5263 9.7942 11.5263 9.7942 10.6603 10.6603 11.5263 5.9316 6.7287 7.5947 6.7976 5.8626 5.0656 7.6636 8.4607 4.1996 4.9966 9.3267 8.5297 4.1306 3.3335 9.7942 2.4675 3.2646 2.31 1.4631 1.69 12.0632 9.2573 8.9282 12.0632 9.2573 12.1463 11.5263 10.9063 -1.44 -3.44 -3.44 3.06 3.06 -1.94 -1.44 -1.44 -1.94 -1.94 -1.44 -1.44 -1.94 -1.94 -1.44 -2.94 -0.44 0.06 0.06 1.06 1.06 1.56 2.56 4.06 -2.415 -2.415 -0.9651 -0.9651 -0.9651 -0.9651 -2.415 -2.415 -2.415 -2.415 -0.9651 -0.9651 -0.9651 -0.9651 -1.32 -2.415 -2.415 -0.9031 -1.13 -1.9769 -0.25 -0.25 -4.06 1.37 1.37 4.06 4.68 4.06 3 8 8 8 8 8 8 13 17 17 18 19 20 21 11 18 19 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 361 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D263284351E827920A4C0110BA98788ECACCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxycarbonylphenoxy)undecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxycarbonylphenoxy)undecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxycarbonylphenoxy)undecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxycarbonylphenoxy)undecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxycarbonylphenoxy)undecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-carbomethoxyphenoxy)undecanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28O5/c1-3-4-5-6-7-8-9-10-17(18(20)21)24-16-13-11-15(12-14-16)19(22)23-2/h11-14,17H,3-10H2,1-2H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GODUXYXYNBQJCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.19367399 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H28O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)C(=O)OC 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 2021.05.07 336.19367399 24 1 0 1 0 0 0 0 1 -1