67512406 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 53 54 8 8 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 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 18 18 19 20 21 21 21 21 23 23 23 24 24 24 11 15 14 51 14 22 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 14 37 13 38 39 40 41 42 16 17 19 43 20 44 19 20 22 45 46 22 23 47 48 24 49 50 52 53 54 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 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 1 9 14 37 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 53 54 9.7942 8.0622 9.7942 8.9282 6.3301 5.4641 7.1962 4.5981 8.0622 3.732 8.9282 2.866 2 8.9282 9.7942 10.6603 8.9282 9.7942 10.6603 8.9282 10.6603 9.7942 10.6603 11.5263 6.7287 5.9316 5.0656 5.8626 6.7976 7.5947 4.9966 4.1996 8.4607 7.6636 3.3335 4.1306 9.4651 3.2646 2.4675 1.69 1.4631 2.31 11.1972 8.3913 11.1972 8.3913 10.8723 11.2708 10.4482 10.0497 8.0622 11.8363 12.0632 11.2163 -1.69 -3.69 -3.69 2.81 -1.69 -2.19 -2.19 -1.69 -1.69 -2.19 -2.19 -1.69 -2.19 -3.19 -0.69 -0.19 -0.19 1.31 0.81 0.81 2.81 2.31 3.81 4.31 -1.215 -1.215 -2.665 -2.665 -2.665 -2.665 -1.215 -1.215 -1.215 -1.215 -2.665 -2.665 -2.5 -1.215 -1.215 -1.6531 -2.5 -2.7269 -0.5 -0.5 1.12 1.12 2.2274 2.9177 4.3926 3.7023 -4.31 3.7731 4.62 4.8469 6 8 8 8 8 8 8 11 15 15 16 17 18 18 1 16 17 19 20 19 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 359 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D263284351E827920A4C0110BA98788CCA0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-butanoylphenoxy)decanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-[4-(1-oxobutyl)phenoxy]decanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-(4-butanoylphenoxy)decanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-butanoylphenoxy)decanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-butanoylphenoxy)decanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(4-butyrylphenoxy)capric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O4/c1-3-5-6-7-8-9-11-19(20(22)23)24-17-14-12-16(13-15-17)18(21)10-4-2/h12-15,19H,3-11H2,1-2H3,(H,22,23)/t19-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AUFYNZOUFGESSU-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.21440943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H30O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(C(=O)O)OC1=CC=C(C=C1)C(=O)CCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC[C@@H](C(=O)O)OC1=CC=C(C=C1)C(=O)CCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.21440943 24 1 1 0 0 0 0 0 1 -1