117319 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 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 13 14 14 14 16 16 16 17 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 15 22 15 24 62 25 63 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 15 38 39 18 40 14 16 41 42 17 43 44 20 45 46 23 47 48 19 49 21 50 51 21 52 53 24 54 55 56 57 58 25 59 60 61 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 2 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 24 3 22 25 59 3 1 12 10 40 18 19 49 3 1 20 16 52 21 19 53 3 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 17.5885 16.7224 19.3205 21.0526 13.2583 12.3923 14.1244 11.5263 14.9904 10.6603 15.8564 9.7942 4.5981 3.732 16.7224 5.4641 2.866 8.9282 8.0622 6.3301 7.1962 18.4545 2 19.3205 20.1865 12.8598 13.6569 12.7908 11.9938 14.5229 13.7258 11.1278 11.9248 14.5919 15.3889 11.0588 10.2617 16.2549 15.4579 9.7942 4.1996 4.9966 4.1306 3.3335 5.8626 5.0656 2.4675 3.2646 8.9282 7.6636 8.4607 6.3301 7.1962 18.056 18.853 2.31 1.4631 1.69 19.8574 19.788 20.5851 19.8574 21.5895 0.095 -1.405 1.095 0.095 -0.405 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 -0.405 0.095 -0.405 0.095 -0.405 -0.405 0.095 -0.405 0.095 0.095 -0.405 -0.8799 -0.8799 0.5699 0.5699 0.5699 0.5699 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 0.5699 0.5699 -1.025 -0.8799 -0.8799 0.5699 0.5699 0.5699 0.5699 -0.8799 -0.8799 0.715 -0.8799 -0.8799 -1.025 0.715 -0.8799 -0.8799 0.6319 0.405 -0.4419 0.405 -0.8799 -0.8799 1.405 -0.215 1 1 3 12 20 24 18 21 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080110120001000240000580000B000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl octadeca-9,12-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadeca-9,12-dienoic acid 2,3-dihydroxypropyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl octadeca-9,12-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl octadeca-9,12-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(oxidanyl)propyl octadeca-9,12-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadeca-9,12-dienoic acid glyceryl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WECGLUPZRHILCT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.27700969 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H38O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.27700969 25 1 0 1 2 0 2 0 1 -1