31250 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 16 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 6 7 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 31 32 32 32 33 33 33 34 34 35 35 34 35 26 30 27 31 30 31 8 10 36 37 9 11 38 39 12 40 41 13 42 43 14 44 45 15 46 47 16 48 49 17 50 51 18 52 53 19 54 55 20 56 57 21 58 59 22 60 61 23 62 63 24 64 65 25 66 67 26 68 69 27 70 71 28 72 73 29 74 75 76 77 78 79 80 81 82 83 84 85 32 33 34 86 87 35 88 89 90 91 92 93 1 1 1 1 1 1 2 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 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 15.8564 12.3923 19.3205 13.2583 18.4545 7.1962 24.5167 6.3301 25.3827 8.0622 23.6506 5.4641 26.2487 8.9282 22.7846 4.5981 27.1147 9.7942 21.9186 3.732 27.9808 10.6603 21.0526 2.866 28.8468 11.5263 20.1865 2 29.7128 13.2583 18.4545 14.1244 17.5885 14.9904 16.7224 7.5947 6.7976 24.9152 24.1181 5.9316 6.7287 24.9842 25.7812 7.6636 8.4607 23.2521 24.0492 5.8626 5.0656 26.6472 25.8502 9.3267 8.5297 23.1831 22.3861 4.1996 4.9966 26.7162 27.5133 9.3957 10.1928 21.5201 22.3171 4.1306 3.3335 28.3793 27.5822 11.0588 10.2617 21.4511 20.654 2.4675 3.2646 28.4483 29.2453 11.1278 11.9248 19.788 20.5851 2.31 1.4631 1.69 30.0228 30.2497 29.4028 14.5229 13.7258 17.987 17.1899 14.5919 15.3889 16.3239 17.121 0.75 0.75 0.75 -0.75 -0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.25 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.2869 1.06 0.2131 0.2131 1.06 1.2869 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800400000000000000000000000000000000000000000000000000000000000001A04000000000800A4C00282080000040808000090080000000000001000000100000000000220000002000004000020000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecyl 3-(3-dodecoxy-3-oxo-propyl)sulfanylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(3-dodecoxy-3-oxopropyl)thio]propanoic acid dodecyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecyl 3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dodecyl 3-(3-dodecoxy-3-oxidanylidene-propyl)sulfanylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(3-keto-3-lauryloxy-propyl)thio]propionic acid lauryl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H58O4S/c1-3-5-7-9-11-13-15-17-19-21-25-33-29(31)23-27-35-28-24-30(32)34-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GHKOFFNLGXMVNJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 514.40558150 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H58O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 514.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 514.40558150 35 0 0 0 0 0 0 0 1 -1