6446027 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 18 18 18 19 19 20 20 21 16 51 16 17 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 15 32 33 16 34 35 12 13 36 37 14 38 39 17 40 41 18 42 43 19 44 20 45 46 47 21 48 21 49 50 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 2 1 1 1 1 1 1 1 2 1 1 15 9 44 19 21 48 1 1 20 17 49 21 50 19 2 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 13.2583 14.1244 6.3301 11.5263 10.6603 11.5263 10.6603 12.3923 9.7942 12.3923 4.5981 3.732 5.4641 2.866 9.7942 13.2583 6.3301 2 8.9282 7.1962 8.0622 12.1369 11.7383 10.0497 10.4482 10.9157 11.3142 11.2708 10.8723 13.0029 12.6044 9.1836 9.5822 11.7817 12.1803 4.1996 4.9966 4.1306 3.3335 5.8626 5.0656 2.4675 3.2646 10.3312 2.31 1.4631 1.69 8.9282 7.1962 8.0622 13.7953 -3.905 -2.405 2.095 0.095 0.595 -0.905 1.595 -1.405 2.095 -2.405 3.095 3.595 3.595 3.095 3.095 -2.905 3.095 3.595 3.595 3.595 3.095 -0.0127 0.6776 0.7027 0.0124 -0.7973 -1.4876 1.4873 2.1776 -1.5127 -0.8224 2.2027 1.5124 -2.2973 -2.9876 2.62 2.62 4.07 4.07 4.07 4.07 2.62 2.62 3.405 4.1319 3.905 3.0581 4.215 4.215 2.475 -4.215 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 329 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A000008000008048080000208000002008800A0D2080000000020000008080100004808001200010000400004800008818388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E)-13-oxooctadeca-9,11-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E)-13-oxooctadeca-9,11-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9<I>Z</I>,11<I>E</I>)-13-oxooctadeca-9,11-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E)-13-oxooctadeca-9,11-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E)-13-oxidanylideneoctadeca-9,11-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,11E)-13-ketooctadeca-9,11-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JHXAZBBVQSRKJR-BSZOFBHHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.21949481 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H30O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=O)C=CC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=O)/C=C/C=C\CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.21949481 21 0 0 0 2 2 0 0 1 -1