44153691 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 8 8 7 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 2 3 3 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 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 18 56 18 22 64 65 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 18 37 38 16 39 13 14 40 41 15 42 43 19 44 45 21 46 47 17 48 20 49 50 20 51 52 53 54 55 23 24 57 58 59 60 61 62 63 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 2 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 1 1 11 9 39 16 17 48 1 1 19 14 51 20 17 52 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 0.5369 1.403 6.1661 4.8671 5.7331 4.001 6.5991 3.135 7.4651 2.269 8.3312 9.1972 8.3312 9.1972 8.3312 9.1972 9.1972 1.403 10.0632 10.0632 7.4651 5.3001 4.434 5.3001 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 8.3312 9.8078 9.4092 7.7206 8.1191 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 5.837 4.744 3.8971 4.1241 4.6801 5.3001 5.9201 6.703 6.1661 1.5 0 12.1569 1 1.5 1.5 1 1 1.5 1.5 1 5.5 6 4.5 7 1.5 2.5 1 4 3 7.5 11.6569 12.1569 10.6569 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 0.38 5.3923 6.0826 6.1077 5.4174 4.6077 3.9174 6.8923 7.5826 1.19 3.0826 2.3923 4.31 2.69 8.0369 7.81 6.9631 1.19 11.3469 12.6939 12.4669 11.62 10.6569 10.0369 10.6569 11.8469 12.7769 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 277 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 2 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 00000371F07A3000000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004020800400200880020D2080000000020000008088100000800001200010000400004900008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid;propan-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid;2-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid;propan-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid;propan-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9Z,12Z)-octadeca-9,12-dienoic acid;propan-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropylamine;(9Z,12Z)-octadeca-9,12-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H32O2.C3H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(2)4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3H,4H2,1-2H3/b7-6-,10-9-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QDQBLDWQYMCTMK-NBTZWHCOSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.313729551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H41NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)O.CC(C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CC(C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.313729551 24 0 0 0 2 2 0 0 2 1