57473843 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 26 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 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 14 14 14 15 15 15 16 16 17 17 17 18 18 20 21 21 21 19 53 19 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 13 32 33 19 34 35 12 14 36 37 15 38 39 16 40 18 41 42 21 43 44 17 45 20 46 47 20 48 49 50 51 52 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 13 9 40 16 17 45 1 1 18 14 48 20 17 49 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 5.0501 0.5369 1.403 4.8671 5.7331 4.001 6.5991 3.135 7.4651 2.269 9.1972 8.3312 8.3312 9.1972 8.3312 9.1972 9.1972 10.0632 1.403 10.0632 7.4651 4.4685 5.2656 6.1316 5.3346 4.3996 3.6025 6.2006 6.9976 2.7365 3.5335 7.8637 7.0666 2.6675 1.8705 9.8078 9.4092 7.7206 8.1191 8.3312 8.5866 8.9851 8.9417 8.5432 9.7341 8.9851 8.5866 10.6002 10.6002 7.7751 6.9282 7.1551 0 0 4 2.5 3.5 4 4 3.5 3.5 4 4 8 8.5 3.5 7 9.5 4 5 6.5 3.5 5.5 10 3.025 3.025 4.475 4.475 4.475 4.475 3.025 3.025 3.025 3.025 4.475 4.475 4.475 4.475 7.8923 8.5826 8.6077 7.9174 2.88 7.1077 6.4174 9.3923 10.0826 3.69 5.5826 4.8923 6.81 5.19 10.5369 10.31 9.4631 3.69 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 267 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000200000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;(9Z,12Z)-octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 iron;(9Z,12Z)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/b7-6-,10-9-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LAZWNWCHWDSAMN-NBTZWHCOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.175166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H32FeO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)O.[Fe] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.[Fe] 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 2021.05.07 336.175166 21 0 0 0 2 2 0 0 2 -1