5363234 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 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 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 26 26 27 29 29 29 30 30 30 23 28 28 4 5 31 32 6 33 34 7 35 36 13 37 38 14 39 40 9 10 41 42 15 43 44 18 45 46 12 16 47 48 17 49 50 22 51 52 23 53 54 19 55 56 20 57 58 21 59 60 24 61 62 26 65 66 25 63 64 27 67 68 29 69 70 71 72 28 73 74 30 75 76 27 77 78 79 80 81 82 83 84 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 2 1 1 1 1 1 1 1 1 26 19 77 27 21 78 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 14.1244 13.2583 18.4545 19.3205 17.5885 20.1865 16.7224 9.7942 8.9282 10.6603 3.732 4.5981 21.0526 15.8564 8.0622 3.732 4.5981 11.5263 7.1962 2.866 5.4641 21.9186 14.9904 12.3923 2.866 6.3301 5.4641 13.2583 22.7846 2 18.056 18.853 19.719 18.922 17.987 17.1899 19.788 20.5851 16.3239 17.121 9.3957 10.1928 9.3267 8.5297 11.0588 10.2617 3.1215 3.52 5.2087 4.8101 21.4511 20.654 16.2549 15.4579 7.6636 8.4607 4.3426 3.9441 3.9875 4.386 11.1278 11.9248 2.2554 2.654 7.5947 6.7976 6.0747 5.6762 21.5201 22.3171 14.5919 15.3889 12.7908 11.9938 3.4766 3.0781 6.3301 4.9272 23.0946 23.3215 22.4746 2.31 1.4631 1.69 -2.25 -3.75 -2.75 -2.25 -2.25 -2.75 -2.75 -2.75 -2.25 -2.25 0.75 0.25 -2.25 -2.25 -2.75 1.75 -0.75 -2.75 -2.25 2.25 -1.25 -2.75 -2.75 -2.25 3.25 -2.75 -2.25 -2.75 -2.25 3.75 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 0.8577 0.1674 0.1423 0.8326 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 1.6423 2.3326 -0.6423 -1.3326 -3.225 -3.225 2.3577 1.6674 -1.775 -1.775 -1.3577 -0.6674 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 3.1423 3.8326 -3.37 -2.56 -2.7869 -1.94 -1.7131 4.2869 4.06 3.2131 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 362 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000000000800A08002020800000400880020D2080000000020000008080100000800001200010002000004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9-octadecenoic acid decyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl (<I>Z</I>)-octadec-9-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 decyl (Z)-octadec-9-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-octadec-9-enoic acid decyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SASYSVUEVMOWPL-NXVVXOECSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 12.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.412380961 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H54O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 422.412380961 30 0 0 0 1 1 0 0 1 -1