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Showing structure for CHEM031049: (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone
10825540 -OEChem-09042108303D 51 51 0 1 0 0 0 0 0999 V2000 5.3890 -1.6397 1.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4075 -1.5791 -0.4728 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5119 -2.1071 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9178 -0.1646 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6005 -1.8313 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4504 -1.6705 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 0.2810 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 1.6729 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 2.0430 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 0.7862 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2774 0.2627 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 1.8763 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 -0.8031 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 3.3904 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2178 2.4559 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2529 -1.3012 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4711 3.5749 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 -2.3482 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2308 -2.8984 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 -2.2941 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4038 -3.1709 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6406 -1.5553 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -0.1354 -1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7527 0.5470 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2743 -2.6655 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1702 -0.9102 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 -0.4494 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 0.2718 1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 2.4133 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9062 1.6920 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 2.0751 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 1.2626 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 1.1913 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 -0.0398 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 1.0956 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 -0.1587 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 2.6885 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 1.4673 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 -0.3869 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 -1.6467 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 1.6540 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 2.8493 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 4.2591 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -1.7288 1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8763 -0.4511 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 4.5862 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5142 -3.1821 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6003 -1.9088 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8971 -2.0983 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8313 -3.6392 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8010 -3.3824 1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10825540 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 72 78 43 4 5 37 2 76 39 27 45 48 18 44 28 14 65 24 31 66 58 46 71 62 3 8 82 19 54 59 10 67 75 63 20 80 55 68 47 81 41 23 15 7 61 36 22 50 13 73 6 57 25 33 52 32 16 26 70 77 64 56 35 69 51 34 12 42 17 74 11 9 53 21 29 38 79 40 60 49 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 14 -0.29 15 0.14 17 -0.29 2 0.05 43 0.15 46 0.15 5 0.05 6 0.46 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 19 hydrophobe 4 2 3 5 6 rings 5 4 7 8 9 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00A52F4400000001 > <PUBCHEM_MMFF94_ENERGY> 8.1159 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10319688 140 18265055923403015589 10571361 74 17483948647623061343 10981352 41 18201147845241217391 11463208 1 17625831466201715142 11761917 87 18189068641713605955 11809386 21 18115582626164976825 13533116 47 18126006199198694633 13911852 28 18412825820090155797 13955234 65 17984699193310632129 14123256 34 18413390921141541495 14216079 64 18410855495448262431 14251740 57 18412541050219446905 14251764 30 18410292510570392407 14251764 75 10303810982053397359 14420673 8 18411985720334385581 15019793 15 17906453586734322751 155225 6 10303808808858715051 15803439 3 14490197106722218761 17138139 8 17968093076037769458 20165401 70 18198341965473666735 20843269 155 18263357002318631042 21054139 6 18042691590462105170 21095086 4 18342466910670558415 21401589 2 9727343675952316373 21585481 104 15719948008896637007 21682296 61 18337675317355335907 270888 7 9151173142967520645 2838139 119 8141787370992621292 393628 194 9799397924253210899 465052 167 18272092729380282621 5104073 3 17917715721149500649 56633871 153 18131627911524501983 5718773 13 18410574007275433055 59682541 52 14273724132364415456 6327066 14 8934995962743863657 7062679 13 18408882910503662473 7970288 3 18411980252171247815 8217 86 18411984624875132132 9849439 229 10159699105603516257 > <PUBCHEM_SHAPE_MULTIPOLES> 385.14 21.64 4.5 1.11 23.06 2.59 -0.15 -32.73 -1.21 1.52 -0.22 -1.26 -0.32 1.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 725.327 > <PUBCHEM_SHAPE_VOLUME> 237.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031049: (±)-(Z)-2-(5-Tetradecenyl)cyclobutanone
