60209537 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 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 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 2 2 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 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 25 25 25 26 26 26 27 27 27 28 28 28 31 31 31 7 75 29 30 29 30 6 7 32 33 8 34 35 13 36 14 37 38 10 11 39 40 12 41 42 18 43 44 19 45 46 23 47 48 22 49 50 16 17 51 52 20 53 54 21 55 56 24 57 58 25 59 60 26 61 62 27 63 64 28 65 66 24 67 68 29 69 70 30 71 72 31 73 74 76 77 78 79 80 81 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 13 5 36 2 1 23 13 67 24 18 68 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 3.732 14.1244 13.2583 14.9904 4.5981 3.732 4.5981 3.732 8.9282 9.7942 8.0622 10.6603 5.4641 2.866 18.4545 17.5885 19.3205 7.1962 11.5263 16.7224 20.1865 2.866 5.4641 6.3301 12.3923 15.8564 21.0526 2 13.2583 14.9904 21.9186 5.2087 4.8101 3.1215 3.52 4.5981 4.3426 3.9441 9.3267 8.5297 9.3957 10.1928 7.6636 8.4607 11.0588 10.2617 6.0747 5.6762 2.2554 2.654 18.056 18.853 17.987 17.1899 19.719 18.922 7.5947 6.7976 11.1278 11.9248 16.3239 17.121 19.788 20.5851 3.4766 3.0781 4.9272 6.3301 12.7908 11.9938 16.2549 15.4579 21.4511 20.654 3.1951 2.31 1.4631 1.69 21.6086 22.4555 22.2286 -1.25 -2.25 -3.75 -3.75 0.25 0.75 -0.75 1.75 -2.25 -2.75 -2.75 -2.25 -1.25 2.25 -2.75 -2.25 -2.25 -2.25 -2.75 -2.75 -2.75 3.25 -2.25 -2.75 -2.25 -2.25 -2.25 3.75 -2.75 -2.75 -2.75 0.1423 0.8326 0.8577 0.1674 -1.37 1.6423 2.3326 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.3577 -0.6674 2.3577 1.6674 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 3.1423 3.8326 -2.56 -3.37 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -0.94 4.2869 4.06 3.2131 -3.2869 -3.06 -2.2131 6 7 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800101200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 nonanoyl (Z,12R)-12-hydroxyoctadec-9-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,12R)-12-hydroxy-9-octadecenoic acid 1-oxononyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 nonanoyl (<I>Z</I>,12<I>R</I>)-12-hydroxyoctadec-9-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 nonanoyl (Z,12R)-12-hydroxyoctadec-9-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 nonanoyl (Z,12R)-12-oxidanyloctadec-9-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,12R)-12-hydroxyoctadec-9-enoic acid pelargonyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H50O4/c1-3-5-7-9-15-19-23-26(29)31-27(30)24-20-16-13-11-10-12-14-18-22-25(28)21-17-8-6-4-2/h14,18,25,28H,3-13,15-17,19-24H2,1-2H3/b18-14-/t25-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YRUZTNNZGSATSN-MBWFWJJQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.37091007 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H50O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(=O)OC(=O)CCCCCCCC=CCC(CCCCCC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC(=O)OC(=O)CCCCCCC/C=C\C[C@@H](CCCCCC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.37091007 31 1 1 0 1 1 0 0 1 -1