21859 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 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 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 18 18 18 19 19 19 20 56 20 4 5 21 22 6 23 24 8 25 26 7 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 17 18 41 15 42 43 16 44 45 19 46 47 48 49 50 51 52 53 20 54 55 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 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 16.7224 15.8564 8.0622 7.1962 8.9282 6.3301 5.4641 9.7942 4.5981 10.6603 3.732 11.5263 2.866 12.3923 13.2583 14.1244 2 2.866 14.9904 15.8564 7.6636 8.4607 7.5947 6.7976 9.3267 8.5297 5.9316 6.7287 5.8626 5.0656 9.3957 10.1928 4.1996 4.9966 11.0588 10.2617 4.1306 3.3335 11.1278 11.9248 2.866 12.7908 11.9938 12.8598 13.6569 14.5229 13.7258 2.31 1.4631 1.69 2.246 2.866 3.486 14.5919 15.3889 17.2594 -0.25 1.25 -0.25 0.25 0.25 -0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 -1.25 -0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.37 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7869 0.56 -0.2869 -1.25 -1.87 -1.25 -0.7249 -0.7249 0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000D0080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8E08C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XDOFQFKRPWOURC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.271530387 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H36O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCCCCCCCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCCCCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.271530387 20 0 0 0 0 0 0 0 1 4