5282817 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 17 18 18 19 19 20 15 50 15 4 5 21 22 6 23 24 7 25 26 8 27 28 13 29 30 15 31 32 10 11 33 34 12 35 36 14 37 38 16 39 40 17 41 42 43 44 18 45 19 46 20 47 20 48 49 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 2 1 1 1 1 2 1 1 1 1 1 2 1 1 13 7 41 17 19 46 1 1 16 12 45 18 20 47 1 1 19 17 48 20 49 18 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 2.5369 3.403 6.8671 6.001 7.7331 5.135 8.5991 4.269 14.6613 13.7953 15.5273 12.9292 9.4651 16.3933 3.403 12.0632 10.3312 11.1972 10.3312 11.1972 6.4685 7.2656 6.3996 5.6025 8.1316 7.3346 4.7365 5.5335 8.2006 8.9976 4.6675 3.8705 15.0598 14.2628 13.3967 14.1938 15.1288 15.9258 13.3278 12.5307 9.4651 16.7033 16.9303 16.0833 12.0632 10.8681 10.6603 9.7942 11.7341 2 1.75 0.25 1.25 1.75 1.75 1.25 1.25 1.75 -1.25 -1.75 -1.75 -1.25 1.75 -1.25 1.25 -1.75 1.25 -1.25 0.25 -0.25 0.7751 0.7751 2.225 2.225 2.225 2.225 0.7751 0.7751 0.7751 0.7751 2.225 2.225 -0.7751 -0.7751 -2.225 -2.225 -2.225 -2.225 -0.7751 -0.7751 2.37 -1.7869 -0.94 -0.7131 -2.37 1.56 -1.56 -0.06 0.06 1.44 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000808001200010000400004800008800388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (8Z,10E,12Z)-octadeca-8,10,12-trienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (8Z,10E,12Z)-octadeca-8,10,12-trienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (8<I>Z</I>,10<I>E</I>,12<I>Z</I>)-octadeca-8,10,12-trienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (8Z,10E,12Z)-octadeca-8,10,12-trienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (8Z,10E,12Z)-octadeca-8,10,12-trienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (8Z,10E,12Z)-octadeca-8,10,12-trienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/b7-6-,9-8+,11-10- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DQGMPXYVZZCNDQ-KDQYYBQISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.224580195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H30O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CC=CC=CCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C=C\C=C/CCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.224580195 20 0 0 0 3 3 0 0 1 -1