5280791 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 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 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 37 38 38 39 40 40 40 2 4 7 8 3 41 42 5 43 44 6 9 6 45 46 10 47 48 49 50 51 52 11 53 54 55 56 12 57 13 14 58 59 60 15 61 16 62 17 63 18 19 64 65 66 24 67 21 22 68 69 23 70 71 26 27 25 72 30 73 28 29 74 75 76 31 77 78 79 80 81 82 83 33 85 32 84 34 86 35 87 36 37 38 40 39 88 89 90 91 39 92 93 94 95 96 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 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 9 4 53 11 57 12 2 1 12 11 13 14 61 15 2 1 15 14 62 16 63 17 2 1 17 16 18 19 67 24 2 1 22 20 26 27 77 31 2 1 24 19 73 30 85 33 2 1 31 27 84 32 86 34 2 1 33 30 87 35 40 38 2 1 34 32 37 36 88 39 2 1 38 35 92 39 93 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 3 3 3.866 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 3.866 5.5981 5.5981 6.4641 6.4641 5.5981 7.3301 12.5263 13.3923 12.5263 13.3923 7.3301 14.2583 13.3923 11.6603 14.2583 15.1244 8.1962 11.6603 10.7942 8.1962 10.7942 9.0622 9.9282 11.6603 9.0622 9.9282 9.9282 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 4.176 3.3291 3.556 6.135 5.0611 7.001 5.9081 5.0611 5.2881 7.8671 12.3142 11.9157 13.6044 14.0029 12.8554 6.7932 13.0823 13.9292 13.7023 11.1233 14.8783 14.2583 13.6383 14.8144 15.6613 15.4344 12.1972 8.7331 10.2573 7.6592 9.3913 11.3503 12.1972 11.9703 8.5252 10.4651 9.6182 10.4651 10.2382 -9 -10 -10.5 -8.5 -10 -9 -9 -8.134 -7.5 -8.5 -7 -6 -5.5 -5.5 -4.5 -4 -3 -2.5 -2.5 7.5 8 6.5 9 -1.5 9.5 6 6 10.5 9 -1 5 4.5 0 3.5 0.5 3 3 1.5 2 0 -9.8923 -10.5826 -10.9749 -10.9749 -10.5826 -9.8923 -8.38 -9 -9.62 -7.824 -7.597 -8.444 -7.19 -9.0369 -8.19 -7.9631 -7.31 -4.9631 -5.19 -6.0369 -5.81 -4.19 -4.31 -1.9631 -2.19 -3.0369 -2.81 8.0826 7.3923 7.4174 8.1077 9.31 -1.19 5.4631 5.69 6.5369 6.31 10.5 11.12 10.5 8.4631 8.69 9.5369 4.69 -1.31 4.81 0.31 3.31 2.4631 2.69 3.5369 1.81 1.69 -0.5369 -0.31 0.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C0000000000000000000000000000000000000000200000000000000000000000001800000000000E008000000200000000008002204200000000002000000808000000080800020001000000000080000880030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>,19<I>E</I>)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethylcyclohexene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,3-trimethyl-cyclohexene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H56/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-20,22-27,29-30H,13,17,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HRQKOYFGHJYEFS-BXOLYSJBSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 14.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.438201786 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H56 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.438201786 40 0 0 0 10 10 0 0 1 -1