56973906 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 1 1 1 1 2 2 3 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 35 35 35 36 36 36 37 37 37 11 28 24 100 28 5 6 38 39 7 40 41 8 42 43 9 44 45 10 46 47 11 48 49 12 50 51 15 52 13 53 54 14 55 56 16 57 58 26 59 60 27 61 62 18 19 63 64 20 65 66 21 67 68 25 69 70 28 71 72 23 24 73 74 29 75 76 30 77 31 78 79 80 81 82 36 83 84 32 85 86 33 87 88 34 89 90 35 91 92 34 93 94 37 95 96 97 98 99 101 102 103 1 1 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 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 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 1 1 1 1 1 1 1 1 11 1 9 15 52 3 1 24 2 30 22 77 2 1 33 30 93 34 31 94 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 14.1244 24.5167 14.9904 9.7942 10.6603 8.9282 11.5263 8.0622 12.3923 7.1962 13.2583 6.3301 5.4641 4.5981 13.2583 3.732 17.5885 18.4545 16.7224 19.3205 15.8564 25.3827 26.2487 24.5167 20.1865 12.3923 2.866 14.9904 27.1147 23.6506 21.0526 27.9808 22.7846 21.9186 28.8468 2 29.7128 9.3957 10.1928 11.0588 10.2617 9.3267 8.5297 11.1278 11.9248 7.6636 8.4607 12.7908 11.9938 7.5947 6.7976 13.7953 5.9316 6.7287 5.8626 5.0656 4.1996 4.9966 13.4704 13.8689 4.1306 3.3335 17.987 17.1899 18.056 18.853 16.3239 17.121 19.719 18.922 16.2549 15.4579 24.9842 25.7812 26.6472 25.8502 25.0536 19.788 20.5851 12.0823 11.8554 12.7023 2.4675 3.2646 26.7162 27.5133 23.2521 24.0492 21.4511 20.654 28.3793 27.5822 22.7846 21.9186 28.4483 29.2453 2.31 1.4631 1.69 25.0536 30.0228 30.2497 29.4028 0.345 1.345 -1.155 -0.155 0.345 0.345 -0.155 -0.155 0.345 0.345 -0.155 -0.155 0.345 -0.155 -1.155 0.345 0.345 -0.155 -0.155 0.345 0.345 -0.155 0.345 0.345 -0.155 -1.655 -0.155 -0.155 -0.155 -0.155 0.345 0.345 0.345 -0.155 -0.155 0.345 0.345 -0.6299 -0.6299 0.8199 0.8199 0.8199 0.8199 -0.6299 -0.6299 -0.6299 -0.6299 0.8199 0.8199 0.8199 0.8199 -0.465 -0.6299 -0.6299 0.8199 0.8199 -0.6299 -0.6299 -1.7376 -1.0473 0.8199 0.8199 0.8199 0.8199 -0.6299 -0.6299 -0.6299 -0.6299 0.8199 0.8199 0.8199 0.8199 -0.6299 -0.6299 0.8199 0.8199 0.655 -0.6299 -0.6299 -1.1181 -1.965 -2.1919 -0.6299 -0.6299 -0.6299 -0.6299 -0.6299 -0.6299 0.8199 0.8199 0.8199 0.8199 0.965 -0.775 -0.6299 -0.6299 0.8819 0.655 -0.1919 1.655 -0.1919 0.655 0.8819 3 6 1 11 24 33 15 2 34 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 488 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800101200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-ethyltetradecyl (12R)-12-hydroxyoctadec-9-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (12R)-12-hydroxy-9-octadecenoic acid hexadecan-3-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecan-3-yl (12<I>R</I>)-12-hydroxyoctadec-9-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecan-3-yl (12R)-12-hydroxyoctadec-9-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadecan-3-yl (12R)-12-oxidanyloctadec-9-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (12R)-12-hydroxyoctadec-9-enoic acid 1-ethyltetradecyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C34H66O3/c1-4-7-9-11-12-13-14-15-19-22-26-30-33(6-3)37-34(36)31-27-23-20-17-16-18-21-25-29-32(35)28-24-10-8-5-2/h21,25,32-33,35H,4-20,22-24,26-31H2,1-3H3/t32-,33?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AQSDVLOICZZGAU-KWRHIPAJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 13.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.50119596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H66O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(CC)OC(=O)CCCCCCCC=CCC(CCCCCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(CC)OC(=O)CCCCCCCC=CC[C@@H](CCCCCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 522.50119596 37 2 1 1 1 0 1 0 1 -1