4812 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 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 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 5 6 6 6 7 7 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 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 27 27 29 29 29 30 30 31 31 32 32 33 25 28 4 8 12 34 6 35 36 7 9 14 37 7 38 39 40 41 10 42 43 13 44 45 11 46 47 15 48 49 50 51 52 16 53 54 55 56 57 17 18 58 19 59 60 61 62 63 64 65 66 20 21 22 67 68 69 70 23 71 72 24 25 28 29 26 27 30 28 31 73 74 75 32 76 33 77 33 78 79 2 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 3 4 8 12 34 3 1 5 7 9 14 37 3 1 19 16 21 20 22 67 3 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 16.7224 16.7224 6.3301 7.1962 9.7942 8.0622 8.9282 5.4641 10.6603 4.5981 3.732 6.3301 11.5263 9.7942 2.866 12.3923 2 2.866 13.2583 14.1244 13.2583 14.9904 15.8564 15.8564 16.7224 17.5885 17.5885 16.7224 14.9904 18.4824 18.4824 19.3885 19.3885 6.8671 7.5947 6.7976 9.2573 7.6636 8.4607 9.3267 8.5297 5.8626 5.0656 11.0588 10.2617 4.1996 4.9966 4.1306 3.3335 5.7101 6.3301 6.9501 11.1278 11.9248 9.1742 9.7942 10.4142 2.866 12.7908 11.9938 2.31 1.4631 1.69 2.246 2.866 3.486 14.1244 12.6383 13.2583 13.8783 14.5919 15.3889 15.3004 14.4534 14.6804 18.4752 18.4752 19.9242 19.9242 -2 2 -1 -0.5 -1 -1 -0.5 -0.5 -0.5 -1 -0.5 -2 -1 -2 -1 -0.5 -0.5 -2 -1 -0.5 -2 -1 -0.5 0.5 -1 -0.5 0.5 1 1 -1.0347 1.0347 -0.5208 0.5208 -1.31 -0.0251 -0.0251 -1.31 -1.475 -1.475 -0.0251 -0.0251 -0.0251 -0.0251 -0.0251 -0.0251 -1.475 -1.475 -0.0251 -0.0251 -2 -2.62 -2 -1.475 -1.475 -2 -2.62 -2 -0.38 -0.0251 -0.0251 0.0369 -0.19 -1.0369 -2 -2.62 -2 0.12 -2 -2.62 -2 -1.475 -1.475 1.5369 1.31 0.4631 -1.6546 1.6546 -0.8329 0.8329 3 3 1 8 8 8 8 8 8 3 5 19 26 26 27 30 31 32 12 14 20 27 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 696 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000304000000000000000810000001A00000000000D048098003200800000008802A05200000200002400000888010000C80820328015108021002080000889870988C08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MBWXNTAXLNYFJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.349780706 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H46O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.349780706 33 2 0 2 1 0 1 0 1 -1