70565033 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 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 2 3 3 3 3 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 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 18 57 18 4 5 26 27 6 28 29 7 30 31 8 32 33 9 34 35 10 36 37 11 38 39 12 40 41 13 42 43 14 44 45 15 46 47 16 48 49 17 50 51 18 52 53 54 55 56 20 21 22 23 58 24 59 60 61 62 25 63 25 64 65 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 2 1 1 1 1 2 1 1 1 1 2 1 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 0.5369 1.403 8.3312 7.4651 9.1972 6.5991 10.0632 5.7331 10.9292 4.8671 11.7953 4.001 12.6613 3.135 13.5273 2.269 14.3933 1.403 7.4651 8.3312 6.5991 7.4651 8.3312 6.5991 7.4651 7.9326 8.7297 7.8637 7.0666 9.5957 8.7987 6.2006 6.9976 9.6647 10.4617 6.1316 5.3346 11.3278 10.5307 4.4685 5.2656 11.3967 12.1938 4.3996 3.6025 13.0598 12.2628 2.7365 3.5335 13.1288 13.9258 2.6675 1.8705 14.7033 14.9303 14.0833 0 8.8681 6.0622 8.0851 7.4651 6.8451 8.8681 6.0622 7.4651 1.5 0 1 1.5 1.5 1 1 1.5 1.5 1 1 1.5 1.5 1 1 1.5 1.5 1 6.6569 6.1569 6.1569 7.6569 5.1569 5.1569 4.6569 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 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 1.975 1.975 0.9631 1.81 2.0369 1.19 6.4669 6.4669 7.6569 8.2769 7.6569 4.8469 4.8469 4.0369 8 8 8 8 8 8 19 19 20 21 23 24 20 21 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 220 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280111080600024800008880788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 palmitic acid;toluene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hexadecanoic acid;toluene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hexadecanoic acid;toluene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hexadecanoic acid;toluene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 hexadecanoic acid;methylbenzene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 palmitic acid;toluene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H32O2.C7H8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-7-5-3-2-4-6-7/h2-15H2,1H3,(H,17,18);2-6H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LFWXQEYIKZOGOY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.302830514 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H40O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCC(=O)O.CC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCC(=O)O.CC1=CC=CC=C1 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 2021.05.07 348.302830514 25 0 0 0 0 0 0 0 2 -1