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77 78 79 80 30 81 82 31 83 84 33 85 86 32 87 88 34 89 90 36 91 92 37 93 94 34 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 1 1 1 2 1 1 1 1 1 1 1 1 19 2 28 17 68 2 1 33 28 95 34 30 96 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 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 3.732 13.2583 21.0526 21.9186 20.1865 22.7846 19.3205 23.6506 18.4545 24.5167 17.5885 25.3827 16.7224 26.2487 15.8564 4.5981 3.732 4.5981 9.7942 8.9282 3.732 27.1147 10.6603 14.9904 8.0622 11.5263 5.4641 2.866 7.1962 12.3923 2.866 5.4641 6.3301 27.9808 13.2583 2 21.4511 20.654 21.5201 22.3171 19.788 20.5851 23.1831 22.3861 19.719 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-1.775 -1.775 -1.775 3.1423 3.8326 -2.56 -3.37 -2.7869 -1.94 -1.7131 -0.94 4.2869 4.06 3.2131 6 19 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800101200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z,12R)-12-hydroxy-9-octadecenoic acid hexadecyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl (<I>Z</I>,12<I>R</I>)-12-hydroxyoctadec-9-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl (Z,12R)-12-hydroxyoctadec-9-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecyl (Z,12R)-12-oxidanyloctadec-9-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z,12R)-12-hydroxyoctadec-9-enoic acid cetyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H66O3/c1-3-5-7-9-10-11-12-13-14-15-18-21-24-28-32-37-34(36)31-27-23-20-17-16-19-22-26-30-33(35)29-25-8-6-4-2/h22,26,33,35H,3-21,23-25,27-32H2,1-2H3/b26-22-/t33-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XAMHKORMKJIEFW-AYTKPMRMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 13.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.50119596 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H66O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCC(CCCCCC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 522.50119596 37 1 1 0 1 1 0 0 1 -1