70257959 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 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 6 7 7 8 8 9 10 11 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 25 25 25 26 26 27 27 28 28 29 29 30 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 38 38 38 38 24 68 24 31 33 32 34 31 32 39 89 40 90 39 40 12 13 41 42 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 65 66 67 26 27 31 28 32 29 69 30 70 30 71 72 35 73 74 36 75 76 77 78 79 80 81 82 39 83 84 85 40 86 87 88 1 1 2 1 1 1 1 2 2 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 2 1 2 1 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 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 5.3429 6.2089 10.106 13.5701 10.972 11.838 12.2711 2.269 11.405 1.403 12.2711 11.405 13.1371 10.539 14.0031 9.673 14.8691 8.807 15.7352 7.9409 16.6012 7.0749 17.4672 6.2089 11.838 12.7041 11.838 13.5701 12.7041 13.5701 10.972 12.7041 9.24 13.5701 8.374 14.4361 10.539 0.5369 11.405 1.403 12.6696 11.8725 11.0065 11.8036 12.7386 13.5356 10.9375 10.1405 14.4016 13.6046 9.2745 10.0715 14.4706 15.2677 9.2055 8.4084 16.1337 15.3366 7.5424 8.3395 16.2027 16.9997 7.4734 6.6764 17.7772 18.0041 17.1572 4.8059 11.3011 14.107 12.7041 14.107 9.6385 8.8414 13.358 12.9595 8.064 7.837 8.684 14.7461 14.9731 14.1261 10.849 10.0021 10.229 0.8469 0 0.2269 12.808 2.8059 9.6569 8.1569 2.12 4.12 3.62 4.12 13.6939 7.5969 12.1939 6.0969 9.6569 9.1569 9.1569 9.6569 9.6569 9.1569 9.1569 9.6569 9.6569 9.1569 9.1569 9.6569 9.6569 9.1569 2.12 2.62 1.12 2.12 0.62 1.12 2.62 3.62 2.62 5.12 2.12 5.62 13.6939 7.5969 13.1939 7.0969 10.1319 10.1319 8.682 8.682 8.682 8.682 10.1319 10.1319 10.1319 10.1319 8.682 8.682 8.682 8.682 10.1319 10.1319 10.1319 10.1319 8.682 8.682 8.682 8.682 10.1319 10.1319 9.12 9.9669 10.1939 9.3469 0.81 2.43 0 0.81 3.095 3.095 5.7026 5.0123 2.6569 1.81 1.5831 5.0831 5.93 6.1569 14.2308 14.0039 13.1569 8.1339 7.9069 7.06 13.3839 7.2869 8 8 8 8 8 8 25 25 26 27 28 29 26 27 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 409 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783C00000000000000000000000000000000000000300000000000000000010000001A00000800000C00A09802320880000600880220D208000200002400000888010008C808263280351882710024C00108A987CBC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;benzene-1,2-dicarboxylic acid diethyl ester;tetradecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;diethyl benzene-1,2-dicarboxylate;tetradecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl benzene-1,2-dicarboxylate;ethanoic acid;tetradecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid;benzene-1,2-dicarboxylic acid diethyl ester;myristic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H28O2.C12H14O4.2C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;2*1-2(3)4/h2-13H2,1H3,(H,15,16);5-8H,3-4H2,1-2H3;2*1H3,(H,3,4) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LONUSNYJBNBCCS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.34039779 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H50O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)O.CCOC(=O)C1=CC=CC=C1C(=O)OCC.CC(=O)O.CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)O.CCOC(=O)C1=CC=CC=C1C(=O)OCC.CC(=O)O.CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.34039779 40 0 0 0 0 0 0 0 4 -1