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Showing structure for CHEM014705: Carbonoperoxoic acid, OO-(1,1-dimethylpropyl) O-(2-ethylhexyl) ester
116706 -OEChem-10101916313D 46 45 0 1 0 0 0 0 0999 V2000 -0.0122 -0.3400 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 -0.8510 0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 -0.4811 -0.4194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -1.0846 1.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4232 -0.0723 -0.3293 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7243 -0.4459 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3516 1.4055 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 -0.2125 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2137 -0.4850 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2771 -0.5702 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -0.2151 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.4259 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 1.3056 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5401 -0.3164 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7582 -0.5738 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -0.7744 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0962 1.9622 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1411 -0.6768 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -0.6677 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -1.5083 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7935 0.1099 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 1.5702 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 1.6131 -1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 -0.8004 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 0.8406 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 0.1127 1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -1.5391 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2469 -1.6277 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 0.0111 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 3.4384 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3814 2.3522 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 2.3099 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 1.7914 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 1.5422 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4258 -0.5902 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5394 -0.9088 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6237 0.7406 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 -0.0659 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9377 -1.6548 0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -0.3204 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6162 -0.4917 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3792 -0.4120 -2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -1.8701 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 1.8920 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8633 3.0259 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 1.5089 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 18 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 116706 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 59 76 120 149 91 107 135 113 79 44 141 62 95 77 54 124 119 61 50 32 153 73 4 128 80 30 87 103 148 64 142 86 127 134 116 98 17 110 140 97 16 42 70 93 36 105 99 111 38 7 72 10 84 34 132 137 48 83 94 138 152 33 69 68 106 147 146 104 81 15 102 150 46 23 60 8 26 31 133 129 114 144 151 78 39 108 24 11 121 19 55 13 89 22 65 123 122 112 43 37 145 66 9 58 40 96 136 47 53 2 115 12 71 27 130 20 101 3 85 57 92 67 29 109 41 125 90 82 52 74 28 51 49 143 5 14 131 56 25 21 100 6 118 75 35 45 63 126 139 88 18 117 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.43 11 0.28 18 0.87 2 -0.28 3 -0.15 4 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 12 hydrophobe 1 14 hydrophobe 1 17 hydrophobe 3 11 15 16 hydrophobe 5 5 6 7 8 10 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001C7E200000001 > <PUBCHEM_MMFF94_ENERGY> 23.8571 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.378 > <PUBCHEM_SHAPE_FINGERPRINT> 11287383 113 18272934954975974114 12166972 35 17458346342495318100 12916748 109 18413109442165067614 13081056 2 18412262839665618868 13533116 47 17531517694409293939 13551218 46 11240011031328523541 14123256 10 18186802478536894511 1420 363 18334862723102623251 14251764 18 17967251975844847010 17834072 33 18411417319497682015 17834076 25 17022902350522032383 17844677 252 18130515149379265776 18006028 8 18343017797083575109 1813 80 14476966700637714680 18186145 218 18341059553636046466 19489759 90 13190339059134660615 200 152 17967813838902581903 20281389 69 12324235067033860167 20645477 70 16916797228169118302 21652331 79 18411134757678246888 221357 26 18343867710307061352 2297311 6 18272939297762689629 23035841 295 18411699894460981915 23352939 185 18059860588498551017 23402539 116 18260546753614154847 23557571 272 18272658908822108069 34797466 226 18202570595996745588 3545911 37 17676205766808656835 4325135 7 17988925586793812645 4463277 17 18410292511113873733 5281201 14 18059582352042861780 54446538 1 18413389825930253136 5486654 2 18040438806652587723 59755656 520 16443061729555941363 > <PUBCHEM_SHAPE_MULTIPOLES> 346.95 16.94 1.62 1.1 14.85 1.35 0.11 -2.21 2.12 -0.67 -0.17 -0.96 -0.17 0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 646.846 > <PUBCHEM_SHAPE_VOLUME> 218.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM014705: Carbonoperoxoic acid, OO-(1,1-dimethylpropyl) O-(2-ethylhexyl) ester
