12533 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 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 2 2 2 2 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 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 19 50 51 52 53 54 55 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 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 2 10.6603 9.7942 11.5263 8.9282 12.3923 8.0622 13.2583 7.1962 14.1244 6.3301 14.9904 5.4641 15.8564 4.5981 16.7224 3.732 17.5885 2.866 11.0588 10.2617 9.3957 10.1928 11.1278 11.9248 9.3267 8.5297 12.7908 11.9938 7.6636 8.4607 12.8598 13.6569 7.5947 6.7976 14.5229 13.7258 5.9316 6.7287 14.5919 15.3889 5.8626 5.0656 16.2549 15.4579 4.1996 4.9966 16.3239 17.121 4.1306 3.3335 17.8985 18.1254 17.2785 2.866 0.56 0.56 0.06 0.06 0.56 0.56 0.06 0.06 0.56 0.56 0.06 0.06 0.56 0.56 0.06 0.06 0.56 0.56 0.06 1.035 1.035 -0.4149 -0.4149 -0.4149 -0.4149 1.035 1.035 1.035 1.035 -0.4149 -0.4149 -0.4149 -0.4149 1.035 1.035 1.035 1.035 -0.4149 -0.4149 -0.4149 -0.4149 1.035 1.035 1.035 1.035 -0.4149 -0.4149 -0.4149 -0.4149 1.035 1.035 0.0231 0.87 1.0969 -0.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 165 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0782000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020200000000000800081080000000000000000000010000000000120000000000000000000000010888808000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FWWQKRXKHIRPJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.276615768 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H36O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.276615768 19 0 0 0 0 0 0 0 1 -1