70198784 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 35 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 8 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 18 19 19 19 20 20 20 21 21 21 22 22 22 23 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 35 36 36 36 37 37 37 39 39 39 41 41 41 42 42 43 43 44 44 45 45 45 46 46 47 38 111 38 40 112 40 48 119 48 9 10 49 50 11 51 52 12 53 54 13 55 56 14 57 58 15 59 60 16 61 62 17 63 64 21 65 66 28 67 68 19 20 69 70 22 71 72 25 73 74 33 75 76 29 77 78 24 26 79 80 27 81 82 32 83 84 30 85 86 31 87 88 38 89 90 34 91 92 35 93 94 36 95 96 37 97 98 99 100 101 35 102 103 39 104 105 40 106 107 108 109 110 42 43 45 44 48 46 113 47 114 115 116 117 47 118 1 1 1 2 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 34 29 102 35 30 103 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 10.7647 2.702 3.568 0.5369 1.403 9.8987 8.1666 9.6302 8.7642 10.4962 7.8982 11.3623 7.0321 12.2283 6.1661 13.0943 5.3001 5.7331 6.5991 4.8671 13.9603 7.4651 12.6613 13.5273 4.001 11.7953 14.3933 4.434 8.3312 10.9292 15.2594 3.135 14.8264 9.1972 10.0632 16.1254 2.269 3.568 16.9914 1.403 8.1666 9.0326 8.1666 9.8987 7.3006 9.0326 9.8987 9.0326 10.0287 9.2317 8.3656 9.1627 10.0977 10.8948 8.2967 7.4996 11.7608 10.9637 6.6336 7.4306 11.8297 12.6268 6.5646 5.7676 13.4928 12.6958 4.9016 5.6986 6.1316 5.3346 6.2006 6.9976 4.4685 5.2656 13.5618 14.3589 7.8637 7.0666 13.0598 12.2628 13.1288 13.9258 4.3996 3.6025 11.3967 12.1938 14.7919 13.9948 4.8326 4.0355 7.9326 8.7297 11.3278 10.5307 14.8608 15.6579 2.7365 3.5335 15.1364 15.3633 14.5164 9.1972 10.0632 16.5239 15.7269 2.6675 1.8705 16.6814 17.5284 17.3014 2.1651 0 7.6297 10.4356 7.6106 6.7637 6.9906 9.0326 9.8987 0.62 8.24 6.74 12.2769 10.7769 4.12 4.12 8.24 7.74 7.74 8.24 8.24 7.74 7.74 8.24 8.24 7.74 12.2769 11.7769 11.7769 7.74 12.2769 12.2769 11.7769 12.2769 11.7769 12.2769 8.24 11.7769 12.2769 11.7769 11.7769 8.24 12.2769 11.7769 12.2769 12.2769 7.74 11.7769 11.7769 2.12 2.62 1.12 2.12 2.62 0.62 1.12 3.62 8.715 8.715 7.265 7.265 7.265 7.265 8.715 8.715 8.715 8.715 7.265 7.265 7.265 7.265 8.715 8.715 8.715 8.715 7.265 7.265 12.7519 12.7519 11.302 11.302 11.302 11.302 7.265 7.265 12.7519 12.7519 12.7519 12.7519 11.302 11.302 12.7519 12.7519 11.302 11.302 12.7519 12.7519 8.715 8.715 11.302 11.302 12.7519 12.7519 11.302 11.302 11.302 11.302 7.7031 8.55 8.7769 12.8969 11.1569 12.7519 12.7519 12.7519 12.7519 11.24 11.4669 12.3139 7.93 11.9669 0.81 2.43 3.1569 2.93 2.0831 0 4.74 1 8 8 8 8 8 8 34 41 41 42 43 44 46 35 42 43 44 46 47 47 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 559 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 29 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800001000000000000000000000000000000000300000000000000000010000001A0040080001AC00809800320880000200880220D208000200002400040888010008E808263280151080710024C001089B9788C8A08E82000010001000000400002000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-2-methyl-benzoic acid;nonadec-10-enoic acid;tetradecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-2-methylbenzoic acid;10-nonadecenoic acid;tetradecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-2-methylbenzoic acid;nonadec-10-enoic acid;tetradecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-2-methylbenzoic acid;nonadec-10-enoic acid;tetradecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromanyl-2-methyl-benzoic acid;nonadec-10-enoic acid;tetradecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-2-methyl-benzoic acid;myristic acid;nonadec-10-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H36O2.C14H28O2.C8H7BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;1-5-2-3-6(9)4-7(5)8(10)11/h9-10H,2-8,11-18H2,1H3,(H,20,21);2-13H2,1H3,(H,15,16);2-4H,1H3,(H,10,11) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YZTMLVSPGKVOAA-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 738.44340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C41H71BrO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 739.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCC(=O)O.CC1=C(C=C(C=C1)Br)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCCC(=O)O.CC1=C(C=C(C=C1)Br)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 738.44340 48 0 0 0 1 0 1 0 3 -1