58427397 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 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 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 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 23 23 23 25 25 25 22 24 67 24 5 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 46 47 17 48 49 18 50 51 19 52 53 20 54 55 21 56 57 22 58 59 24 60 61 23 25 62 63 64 65 66 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 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 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 3.732 21.0526 20.1865 11.5263 12.3923 10.6603 13.2583 9.7942 14.1244 8.9282 14.9904 8.0622 15.8564 7.1962 16.7224 6.3301 17.5885 5.4641 18.4545 4.5981 19.3205 3.732 2.866 20.1865 2 11.9248 11.1278 11.9938 12.7908 10.2617 11.0588 13.6569 12.8598 10.1928 9.3957 13.7258 14.5229 8.5297 9.3267 15.3889 14.5919 8.4607 7.6636 15.4579 16.2549 6.7976 7.5947 17.121 16.3239 6.7287 5.9316 17.1899 17.987 5.0656 5.8626 18.853 18.056 4.9966 4.1996 18.922 19.719 3.2646 2.4675 1.69 1.4631 2.31 21.5895 -1.25 -0.25 1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 0.2869 -0.56 -0.7869 0.06 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 312 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 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A0000080000080480800002080000020008008090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 20-oxodocosanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 20-oxodocosanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 20-oxodocosanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 20-oxodocosanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 20-oxidanylidenedocosanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 20-ketobehenic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H42O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h2-20H2,1H3,(H,24,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HWPRVVWPEBTCTR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.31339520 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H42O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(=O)CCCCCCCCCCCCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.31339520 25 0 0 0 0 0 0 0 1 -1