70580376 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 64 65 66 67 68 69 70 71 72 73 26 8 8 6 6 6 6 6 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 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 21 65 21 5 6 30 31 7 32 33 8 34 35 9 36 37 10 38 39 11 40 41 12 42 43 13 44 45 14 46 47 15 48 49 16 50 51 17 52 53 18 54 55 19 56 57 20 58 59 21 60 61 62 63 64 23 24 28 25 66 26 67 27 68 27 69 70 29 71 72 73 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 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 2 1 1 1 1 2 1 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8.0812 0.5369 1.403 9.1972 8.3312 10.0632 7.4651 10.9292 6.5991 11.7953 5.7331 12.6613 4.8671 13.5273 4.001 14.3933 3.135 15.2594 2.269 16.1254 1.403 8.3312 9.1972 7.4651 9.1972 7.4651 8.3312 8.3312 9.1972 9.5957 8.7987 7.9326 8.7297 9.6647 10.4617 7.8637 7.0666 11.3278 10.5307 6.2006 6.9976 11.3967 12.1938 6.1316 5.3346 13.0598 12.2628 4.4685 5.2656 13.1288 13.9258 4.3996 3.6025 14.7919 13.9948 2.7365 3.5335 14.8608 15.6579 2.6675 1.8705 16.4354 16.6623 15.8154 0 9.7341 6.9282 9.7341 6.9282 8.3312 7.7942 9.7341 9.1972 0 4 2.5 4 3.5 3.5 4 4 3.5 3.5 4 4 3.5 3.5 4 4 3.5 3.5 4 4 3.5 9.1569 8.6569 8.6569 7.6569 7.6569 7.1569 10.1569 10.6569 4.475 4.475 3.025 3.025 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 3.025 3.025 3.025 3.025 4.475 4.475 4.475 4.475 3.025 3.025 3.025 3.025 4.475 4.475 3.4631 4.31 4.5369 3.69 8.9669 8.9669 7.3469 7.3469 6.5369 10.4669 10.3469 11.2769 8 8 8 8 8 8 22 22 23 24 25 26 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783000000000200000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 iron;stearic acid;styrene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 iron;octadecanoic acid;styrene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 iron;octadecanoic acid;styrene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 iron;octadecanoic acid;styrene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethenylbenzene;iron;octadecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 iron;stearic acid;styrene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H36O2.C8H8.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-8-6-4-3-5-7-8;/h2-17H2,1H3,(H,19,20);2-7H,1H2; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PAAKGOVNEOIZHD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.269066 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H44FeO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCC(=O)O.C=CC1=CC=CC=C1.[Fe] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCCCC(=O)O.C=CC1=CC=CC=C1.[Fe] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.269066 29 0 0 0 0 0 0 0 3 -1