53872160 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 18 19 20 2 8 48 21 49 21 6 7 22 23 8 24 25 9 26 27 10 28 11 29 30 12 31 32 33 34 17 37 14 15 35 36 16 38 39 21 40 41 19 42 20 43 19 20 44 45 46 47 1 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 8 1 6 10 28 3 1 10 8 31 12 17 37 3 1 16 14 42 19 18 46 3 1 17 12 43 20 18 47 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 6.3301 5.4641 16.7224 15.8564 4.5981 5.4641 3.732 6.3301 2.866 7.1962 2 8.0622 14.1244 13.2583 14.9904 12.3923 8.9282 10.6603 11.5263 9.7942 15.8564 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 6.8671 2.4675 3.2646 7.1962 2.31 1.4631 1.69 14.5229 13.7258 8.0622 12.8598 13.6569 14.5919 15.3889 12.3923 8.9282 11.0588 10.2617 11.5263 9.7942 5.4641 17.2594 -0.69 -1.19 0.31 1.81 0.31 0.81 0.81 0.31 0.31 0.81 0.81 0.31 0.81 0.31 0.31 0.81 0.81 0.81 0.31 0.31 0.81 -0.1649 -0.1649 1.285 1.285 1.285 1.285 0 -0.1649 -0.1649 1.43 1.3469 1.12 0.2731 1.285 1.285 -0.31 -0.1649 -0.1649 -0.1649 -0.1649 1.43 1.43 1.285 1.285 -0.31 -0.31 -1.81 0.62 3 1 1 1 8 10 16 17 6 12 19 20 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 332 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004800008800388C0000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 12-hydroperoxyheptadeca-5,8,10-trienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 12-hydroperoxyheptadeca-5,8,10-trienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 12-hydroperoxyheptadeca-5,8,10-trienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 12-hydroperoxyheptadeca-5,8,10-trienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 12-(dioxidanyl)heptadeca-5,8,10-trienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 12-hydroperoxyheptadeca-5,8,10-trienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H28O4/c1-2-3-10-13-16(21-20)14-11-8-6-4-5-7-9-12-15-17(18)19/h5-8,11,14,16,20H,2-4,9-10,12-13,15H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HDXAVWKLEJQDAL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.19875937 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H28O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C=CC=CCC=CCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C=CC=CCC=CCCCC(=O)O)OO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 296.19875937 21 1 0 1 3 0 3 0 1 -1