59187816 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 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 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 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 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 22 22 23 23 23 25 25 26 26 26 27 28 28 29 29 29 30 30 30 31 31 32 32 32 5 24 13 79 24 5 6 33 34 18 35 7 36 37 17 38 39 9 11 40 41 14 42 43 12 13 44 45 15 46 47 16 48 49 20 50 19 51 52 22 55 56 21 53 54 23 57 58 28 59 60 24 61 62 25 63 64 26 65 66 27 67 68 29 69 70 27 71 30 72 73 74 31 75 76 77 78 80 81 82 32 83 84 85 86 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 1 4 18 35 3 1 13 2 10 20 50 3 1 25 20 71 27 74 22 2 1 28 18 75 31 83 32 2 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 6.3301 16.7224 7.1962 5.4641 5.4641 4.5981 4.5981 10.6603 9.7942 17.5885 11.5263 18.4545 16.7224 8.9282 12.3923 19.3205 3.732 4.5981 8.0622 15.8564 20.1865 13.2583 3.732 7.1962 14.9904 21.0526 14.1244 3.732 2.866 21.9186 2.866 2 5.6762 6.0747 5.4641 4.386 3.9875 4.8101 5.2087 10.2617 11.0588 10.1928 9.3957 17.1899 17.987 11.9248 11.1278 18.853 18.056 16.1855 8.5297 9.3267 18.922 19.719 11.9938 12.7908 3.52 3.1215 4.9966 4.1996 8.4607 7.6636 15.4579 16.2549 20.5851 19.788 13.6569 12.8598 3.9441 4.3426 14.9904 20.654 21.4511 14.1244 3.732 2.556 2.3291 3.176 17.2594 22.2286 22.4555 21.6086 2.866 1.69 1.4631 2.31 1.845 2.845 0.345 0.345 1.345 -0.155 -1.155 1.345 1.845 1.345 1.845 1.845 1.845 1.345 1.345 1.345 -1.655 1.845 1.845 1.345 1.845 1.845 -2.655 1.345 1.845 1.345 1.345 1.345 -3.155 1.845 1.845 1.345 -0.2376 0.4527 1.965 0.4276 -0.2627 -1.7376 -1.0473 0.8701 0.8701 2.32 2.32 0.8701 0.8701 2.32 2.32 2.32 2.32 2.155 0.8701 0.8701 0.8701 0.8701 0.8701 0.8701 -1.0724 -1.7627 2.32 2.32 2.32 2.32 0.8701 0.8701 2.32 2.32 2.32 2.32 -3.2376 -2.5473 2.465 0.8701 0.8701 0.725 0.725 -2.6181 -3.465 -3.6919 3.155 1.3081 2.155 2.3819 2.465 1.8819 1.035 0.8081 3 3 5 13 4 2 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 455 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 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800101200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(E)-but-2-enyl]heptyl (E)-12-hydroxyoctadec-9-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-12-hydroxy-9-octadecenoic acid [(E)-undec-2-en-5-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(<I>E</I>)-undec-2-en-5-yl] (<I>E</I>)-12-hydroxyoctadec-9-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-undec-2-en-5-yl] (E)-12-hydroxyoctadec-9-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(E)-undec-2-en-5-yl] (E)-12-oxidanyloctadec-9-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-12-hydroxyoctadec-9-enoic acid [(E)-1-hexylpent-3-enyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H54O3/c1-4-7-10-18-22-27(30)23-19-16-14-12-13-15-17-21-26-29(31)32-28(24-9-6-3)25-20-11-8-5-2/h6,9,16,19,27-28,30H,4-5,7-8,10-15,17-18,20-26H2,1-3H3/b9-6+,19-16+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HXAKKYJYKNXOTP-INBDNGFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.40729558 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H54O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(CC=CCCCCCCCC(=O)OC(CCCCCC)CC=CC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(C/C=C/CCCCCCCC(=O)OC(CCCCCC)C/C=C/C)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 2021.05.07 450.40729558 32 2 0 2 2 2 0 0 1 -1