70486295 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 94 95 96 97 98 99 100 12 8 8 8 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 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 1 2 2 -1 3 -1 2 3 4 5 6 6 7 7 8 9 9 9 9 10 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 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 38 38 39 39 39 35 36 35 36 37 39 38 40 40 11 13 41 42 12 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 53 54 20 55 56 21 57 58 22 59 60 23 61 62 24 63 64 25 65 66 26 67 68 27 69 70 28 71 72 29 73 74 30 75 76 31 77 78 32 79 80 33 81 82 34 83 84 35 85 86 36 87 88 89 90 91 92 93 94 38 95 96 97 98 40 99 100 1 1 2 2 1 1 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 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 94 95 96 97 98 99 100 13.5273 12.6613 14.3933 11.7953 15.2594 13.655 13.655 11.923 5.7331 21.3215 6.5991 20.4555 4.8671 22.1876 7.4651 19.5895 4.001 23.0536 8.3312 18.7235 3.135 23.9196 9.1972 17.8574 2.269 24.7856 10.0632 16.9914 1.403 25.6517 10.9292 16.1254 0.5369 26.5177 11.7953 15.2594 14.5211 14.5211 12.789 12.789 6.1316 5.3346 21.7201 20.923 6.2006 6.9976 20.057 20.854 4.4685 5.2656 21.789 22.5861 7.8637 7.0666 19.988 19.191 4.3996 3.6025 23.4521 22.6551 7.9326 8.7297 18.3249 19.122 2.7365 3.5335 23.5211 24.3182 9.5957 8.7987 18.256 17.4589 2.6675 1.8705 25.1842 24.3871 9.6647 10.4617 16.5929 17.3899 1.0044 1.8015 25.2531 26.0502 11.3278 10.5307 16.5239 15.7269 0.8469 0 0.2269 26.8277 27.0546 26.2077 15.1316 14.7331 14.7331 15.1316 12.577 12.1784 1 1.5 1.5 0 0 6.1195 4.1195 4.1195 1.5 1.5 1 1 1 1 1.5 1.5 1.5 1.5 1 1 1 1 1.5 1.5 1.5 1.5 1 1 1 1 1.5 1.5 1.5 1.5 1 1 5.6195 4.6195 5.6195 4.6195 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 1.975 1.975 1.975 1.975 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 0.5251 1.975 1.975 1.975 1.975 2.0369 1.81 0.9631 0.9631 1.81 2.0369 5.5119 6.2021 4.0369 4.7272 6.2021 5.5119 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 228 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000020000000000000000000000000000000240000000000000000000000001A00000000000800A0800202080000040008000090080200000000000000000140000001001200000402000004000002000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;1,4-dioxan-2-one;tetradecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;1,4-dioxan-2-one;tetradecanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;1,4-dioxan-2-one;tetradecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;1,4-dioxan-2-one;tetradecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;1,4-dioxan-2-one;tetradecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 magnesium;1,4-dioxan-2-one;myristate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C14H28O2.C4H6O3.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;5-4-3-6-1-2-7-4;/h2*2-13H2,1H3,(H,15,16);1-3H2;/q;;;+2/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YOUYRXNQDUSAOW-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.4189459 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H60MgO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].C1COC(=O)CO1.[Mg+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].C1COC(=O)CO1.[Mg+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 116 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 580.4189459 40 0 0 0 0 0 0 0 4 -1