57490012 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 11 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 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 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 19 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 26 26 7 56 22 23 22 6 7 27 28 8 29 30 13 31 14 32 33 10 11 34 35 12 36 37 15 38 39 16 40 41 18 42 43 17 44 45 19 46 47 20 48 49 21 50 51 19 52 53 22 54 55 57 58 59 24 60 61 25 62 63 26 64 65 66 67 68 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 2 13 5 31 2 1 18 13 52 19 15 53 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 68 6.8237 5.7331 11.7953 12.6613 4.8671 4.001 5.7331 3.135 9.1972 10.0632 9.1972 10.0632 6.5991 2.269 8.3312 10.9292 1.403 7.4651 8.3312 10.9292 0.5369 11.7953 12.6613 12.6613 13.5273 13.5273 5.2656 4.4685 3.6025 4.3996 6.27 3.5335 2.7365 8.9851 8.5866 10.2753 10.6738 9.4092 9.8078 9.8512 9.4526 6.9976 6.2006 1.8705 2.6675 8.1191 7.7206 11.1413 11.5398 1.8015 1.0044 7.4651 8.8681 10.7172 10.3187 5.1962 0.2269 0 0.8469 12.8733 13.2719 12.4492 12.0507 13.7394 14.1379 14.1473 13.5273 12.9073 0 2.81 11.31 9.81 4.31 3.81 3.81 4.31 6.81 7.31 5.81 8.31 4.31 3.81 5.31 8.81 4.31 3.81 4.31 9.81 3.81 10.31 11.81 12.81 13.31 14.31 4.785 4.785 3.335 3.335 3.5 4.785 4.785 7.3926 6.7023 6.7274 7.4177 5.2274 5.9177 8.8926 8.2023 4.785 4.785 3.335 3.335 5.8926 5.2023 8.2274 8.9177 4.785 4.785 3.19 4 10.3926 9.7023 2.5 4.3469 3.5 3.2731 11.2274 11.9177 13.3926 12.7023 12.7274 13.4177 14.31 14.93 14.31 6 7 2 1 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 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783020000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800101200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;butyl (Z,12R)-12-hydroxyoctadec-9-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(Z,12R)-12-hydroxy-9-octadecenoic acid butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;butyl (<I>Z</I>,12<I>R</I>)-12-hydroxyoctadec-9-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;butyl (Z,12R)-12-hydroxyoctadec-9-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;butyl (Z,12R)-12-oxidanyloctadec-9-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;(Z,12R)-12-hydroxyoctadec-9-enoic acid butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H42O3.Na/c1-3-5-7-14-17-21(23)18-15-12-10-8-9-11-13-16-19-22(24)25-20-6-4-2;/h12,15,21,23H,3-11,13-14,16-20H2,1-2H3;/q;+1/b15-12-;/t21-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PGFBOTFIWOVQTH-OSMKWQFQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.30316448 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H42NaO3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)O.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCCC)O.[Na+] 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 2021.05.07 377.30316448 26 1 1 0 1 1 0 0 2 -1