5280531 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 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 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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 34 34 35 35 36 36 36 37 38 38 38 33 36 33 4 6 9 10 5 39 40 7 41 42 8 11 8 43 44 12 45 46 47 48 49 50 13 51 52 53 54 22 55 15 16 56 57 17 58 59 18 60 61 19 62 63 20 64 65 21 66 67 23 68 69 24 70 71 27 29 25 72 73 26 74 75 28 76 77 30 78 79 80 81 82 31 83 84 32 85 33 86 87 88 89 90 34 91 35 92 37 38 37 93 94 95 96 97 98 1 1 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 11 6 51 13 55 22 2 1 22 13 27 29 85 32 2 1 32 29 91 34 92 35 2 1 35 34 38 37 95 36 2 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 8.1962 7.3301 3 3 3.866 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 11.6603 11.6603 12.5263 10.7942 12.5263 10.7942 13.3923 9.9282 4.732 13.3923 9.9282 14.2583 9.0622 3.866 14.2583 5.5981 9.0622 15.1244 5.5981 8.1962 6.4641 6.4641 7.3301 7.3301 5.5981 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.269 11.4482 11.0497 11.8723 12.2708 12.7383 13.1369 10.5822 10.1836 12.3142 11.9157 11.0063 11.4048 13.6044 14.0029 9.7162 9.3176 13.1803 12.7817 10.1403 10.5388 14.4704 14.8689 8.8501 8.4516 4.176 3.3291 3.556 14.0463 13.6477 6.135 9.2742 9.6728 15.4344 15.6613 14.8144 5.0611 7.001 7.1181 6.7196 7.8671 5.9081 5.0611 5.2881 -1.25 0.25 -9.25 -10.25 -10.75 -8.75 -10.25 -9.25 -9.25 -8.384 -7.75 -8.75 -7.25 5.75 4.75 6.25 4.25 7.25 3.25 7.75 2.75 -6.25 8.75 1.75 9.25 1.25 -5.75 10.25 -5.75 0.25 10.75 -4.75 -0.25 -4.25 -3.25 -1.75 -2.75 -2.75 -10.1423 -10.8326 -11.2249 -11.2249 -10.8326 -10.1423 -8.63 -9.25 -9.87 -8.074 -7.847 -8.694 -7.44 -9.2869 -8.44 -8.2131 -7.56 6.3326 5.6423 4.1674 4.8577 5.6674 6.3577 4.8326 4.1423 7.8326 7.1423 2.6674 3.3577 7.1674 7.8577 3.3326 2.6423 9.3326 8.6423 1.1674 1.8577 8.6674 9.3577 1.8326 1.1423 -5.2131 -5.44 -6.2869 10.8326 10.1423 -6.06 -0.3326 0.3577 10.2131 11.06 11.2869 -4.44 -4.56 -1.1674 -1.8577 -3.06 -2.2131 -2.44 -3.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 803 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000000000000000000000200000000000000000000000001A00000000000E00A08002020800000400880220D2080000000020000008080100000808041200210002100004800008A00388C8E08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecanoic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 palmitic acid [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYGQUTWHTHXGQB-FFHKNEKCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 13.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 524.45933115 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H60O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 524.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 524.45933115 38 0 0 0 4 4 0 0 1 -1