70198782 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 9.0326 0.9699 1.836 0.5369 1.403 8.1666 6.4346 7.8982 7.0321 8.7642 6.1661 9.6302 5.3001 10.4962 4.434 11.3623 3.568 5.7331 6.5991 4.8671 12.2283 7.4651 10.9292 11.7953 4.001 10.9292 11.7953 2.702 8.3312 10.0632 12.6613 3.135 13.0943 9.1972 10.0632 12.6613 2.269 1.836 13.5273 1.403 6.4346 7.3006 6.4346 8.1666 5.5685 7.3006 8.1666 7.3006 8.2967 7.4996 6.6336 7.4306 8.3656 9.1627 6.5646 5.7676 10.0287 9.2317 4.9016 5.6986 10.0977 10.8948 4.8326 4.0355 11.7608 10.9637 3.1695 3.9666 6.1316 5.3346 6.2006 6.9976 4.4685 5.2656 11.8297 12.6268 7.8637 7.0666 10.3187 10.7172 12.4058 12.0073 4.3996 3.6025 11.5398 11.1413 11.1847 11.5832 3.1005 2.3035 7.9326 8.7297 9.4526 9.8512 13.2719 12.8733 2.7365 3.5335 13.4043 13.6312 12.7843 9.1972 10.6002 12.0507 12.4492 2.6675 1.8705 13.2173 14.0643 13.8373 0.433 0 5.8976 8.7036 5.8785 5.0316 5.2585 7.3006 8.1666 0.62 8.24 6.74 17.8139 16.3139 4.12 4.12 8.24 7.74 7.74 8.24 8.24 7.74 7.74 8.24 8.24 7.74 17.8139 17.3139 17.3139 7.74 17.8139 14.8139 14.3139 17.8139 15.8139 13.3139 8.24 17.3139 16.3139 12.8139 17.3139 8.24 17.8139 17.3139 11.8139 17.8139 7.74 11.3139 17.3139 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 18.2888 18.2888 16.8389 16.8389 16.8389 16.8389 7.265 7.265 18.2888 18.2888 14.9215 14.2313 14.2062 14.8965 18.2888 18.2888 15.7062 16.3965 13.4215 12.7313 8.715 8.715 16.8389 16.8389 16.4215 15.7313 12.7062 13.3965 16.8389 16.8389 7.7031 8.55 8.7769 18.4339 17.6239 11.9215 11.2313 18.2888 18.2888 10.7769 11.0039 11.8508 7.93 17.5039 0.81 2.43 3.1569 2.93 2.0831 0 4.74 8 8 8 8 8 8 41 41 42 43 44 46 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;(Z)-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;(Z)-10-nonadecenoic acid;tetradecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-2-methylbenzoic acid;(<I>Z</I>)-nonadec-10-enoic acid;tetradecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-2-methylbenzoic acid;(Z)-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;(Z)-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;(Z)-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)/b10-9-;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YZTMLVSPGKVOAA-XXAVUKJNSA-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.CCCCCCCC/C=C\CCCCCCCCC(=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 1 0 0 3 -1