70607300 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 99 100 101 102 8 8 8 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 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 2 3 3 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 17 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 36 37 37 37 38 38 39 40 41 41 41 42 42 42 6 11 6 69 15 23 14 35 38 7 10 13 14 43 9 11 44 45 12 46 47 15 48 49 50 16 51 52 17 53 24 17 21 54 55 56 19 20 57 58 22 59 60 23 61 62 27 63 64 25 65 66 67 68 33 34 32 70 71 28 29 72 73 37 76 77 30 74 75 31 78 79 35 80 81 36 82 83 41 84 85 39 86 40 87 88 89 42 90 91 92 93 94 39 40 95 96 97 98 99 100 101 102 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 6 1 2 7 10 3 1 7 6 13 14 43 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 14.6244 13.6244 15.8564 12.3923 8.9282 14.1244 13.2583 16.1244 17.1244 14.9904 15.6244 17.6244 13.2583 12.3923 14.9904 18.6244 14.1244 16.7224 17.5885 16.7224 19.1244 17.5885 15.8564 11.5263 18.4545 5.4641 20.1244 6.3301 4.5981 7.1962 3.732 18.4545 11.5263 10.6603 8.0622 2.866 20.6244 9.7942 10.6603 9.7942 19.3205 2 13.2583 16.232 15.5417 17.0167 17.707 15.5273 15.5167 16.207 17.732 17.0417 12.7214 18.5167 19.207 14.1244 16.1119 16.5104 18.199 17.8005 17.333 16.9345 19.232 18.5417 16.9779 17.3764 15.2458 15.6444 13.9344 19.0651 18.6665 5.0656 5.8626 6.7287 5.9316 20.0167 20.707 4.9966 4.1996 6.7976 7.5947 3.3335 4.1306 17.8439 18.2424 12.0632 10.6603 8.4607 7.6636 3.2646 2.4675 21.1613 20.9344 20.0874 10.6603 9.2573 19.0105 19.8574 19.6305 1.69 1.4631 2.31 2.701 2.701 -0.1651 2.8349 -0.1651 1.8349 1.3349 3.567 3.567 1.3349 2.701 4.433 0.3349 1.8349 0.3349 4.433 -0.1651 -2.6651 -3.1651 -1.6651 5.299 -4.1651 -1.1651 1.3349 -4.6651 -0.1651 5.299 0.3349 0.3349 -0.1651 -0.1651 -5.6651 0.3349 1.8349 0.3349 0.3349 6.1651 0.3349 -0.1651 1.3349 -6.1651 -0.1651 1.9549 4.1776 3.779 2.9564 3.3549 1.6449 2.0904 2.4889 5.0436 4.6451 0.0249 3.8224 4.221 -0.7851 -2.5574 -3.2477 -3.2727 -2.5824 -1.7727 -1.0824 5.9096 5.5111 -4.0574 -4.7477 -1.0574 -1.7477 3.2379 -4.7727 -4.0824 -0.64 -0.64 0.8099 0.8099 4.6885 5.087 0.8099 0.8099 -0.64 -0.64 -0.64 -0.64 -5.5574 -6.2477 0.0249 2.4549 0.8099 0.8099 0.8099 0.8099 5.8551 6.702 6.4751 -0.7851 1.6449 -6.702 -6.4751 -5.6281 0.3719 -0.4751 -0.702 3 3 8 8 8 8 8 8 6 7 24 24 33 34 38 38 2 14 33 34 39 40 39 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 738 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000000000000000000000000000000000000304000000000000000010000001A00000800000D04A09802320E800006008802A05200000208002420000888010608C81C263684351A827920A4E0110CB98788CCE0CE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (6-hydroxy-4,6-dioctoxy-cyclohexa-2,4-dien-1-yl)-(4-octoxyphenyl)methanone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (6-hydroxy-4,6-dioctoxy-1-cyclohexa-2,4-dienyl)-(4-octoxyphenyl)methanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (6-hydroxy-4,6-dioctoxycyclohexa-2,4-dien-1-yl)-(4-octoxyphenyl)methanone IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (6-hydroxy-4,6-dioctoxycyclohexa-2,4-dien-1-yl)-(4-octoxyphenyl)methanone IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4,6-dioctoxy-6-oxidanyl-cyclohexa-2,4-dien-1-yl)-(4-octoxyphenyl)methanone IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6-hydroxy-4,6-dioctoxy-cyclohexa-2,4-dien-1-yl)-(4-octoxyphenyl)methanone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C37H60O5/c1-4-7-10-13-16-19-28-40-33-24-22-32(23-25-33)36(38)35-27-26-34(41-29-20-17-14-11-8-5-2)31-37(35,39)42-30-21-18-15-12-9-6-3/h22-27,31,35,39H,4-21,28-30H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FUSWRXDWDQLTPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 12.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.44407501 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C37H60O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC1=CC=C(C=C1)C(=O)C2C=CC(=CC2(O)OCCCCCCCC)OCCCCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCOC1=CC=C(C=C1)C(=O)C2C=CC(=CC2(O)OCCCCCCCC)OCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.44407501 42 2 0 2 0 0 0 0 1 -1