9843407 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 8 8 8 8 8 8 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 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 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 21 22 22 22 23 23 23 25 25 25 26 26 27 27 9 57 24 61 24 25 67 26 68 27 69 8 9 28 29 10 30 31 13 32 14 33 34 12 15 35 36 16 37 38 20 39 40 19 43 44 17 41 42 18 45 46 21 47 48 22 49 50 23 51 52 21 53 54 24 55 56 58 59 60 26 27 62 63 64 65 66 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 7 13 32 3 1 20 13 53 21 17 54 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 69 5.7331 11.7953 12.6613 6.3306 8.0627 4.5986 4.8671 4.001 5.7331 3.135 9.1972 10.0632 6.5991 2.269 9.1972 10.0632 8.3312 10.9292 1.403 7.4651 8.3312 10.9292 0.5369 11.7953 6.3306 7.1967 5.4646 5.2656 4.4685 3.6025 4.3996 5.1962 3.5335 2.7365 8.9851 8.5866 10.2753 10.6738 6.9976 6.2006 9.4092 9.8078 1.8705 2.6675 9.8512 9.4526 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 12.3322 6.8676 7.5952 6.7981 5.8632 5.0661 5.7937 8.5996 4.0617 4.595 13.0949 11.5949 0.31 1.31 1.31 6.095 5.595 5.595 6.095 8.595 9.095 6.095 5.595 7.595 10.0949 7.095 10.5949 6.095 5.595 6.095 11.5949 5.595 12.0949 1.31 1.81 1.81 6.5699 6.5699 5.12 5.12 5.285 6.5699 6.5699 9.1776 8.4873 8.5123 9.2026 6.5699 6.5699 7.0123 7.7026 5.12 5.12 10.6776 9.9873 7.6776 6.9873 10.0123 10.7026 6.5699 6.5699 4.975 5.785 12.1776 11.4873 4.285 6.1319 5.285 5.058 13.4049 1 2.2849 2.2849 2.2849 2.2849 0 1.62 1.62 3 9 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 286 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801101200010000400005C00009000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 glycerol;(Z)-12-hydroxyoctadec-9-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-12-hydroxy-9-octadecenoic acid;propane-1,2,3-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-12-hydroxyoctadec-9-enoic acid;propane-1,2,3-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-12-hydroxyoctadec-9-enoic acid;propane-1,2,3-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-12-oxidanyloctadec-9-enoic acid;propane-1,2,3-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 glycerol;(Z)-12-hydroxyoctadec-9-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O3.C3H8O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;4-1-3(6)2-5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3-6H,1-2H2/b12-9-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CJJXHKDWGQADHB-MWMYENNMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.29813906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H42O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(CC=CCCCCCCCC(=O)O)O.C(C(CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(C/C=C\CCCCCCCC(=O)O)O.C(C(CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.29813906 27 1 0 1 1 1 0 0 2 -1