57358047 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 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 28 28 29 23 24 62 25 63 5 7 10 11 6 30 31 8 32 33 9 12 9 34 35 13 36 37 38 39 40 41 14 42 43 44 45 15 46 16 17 47 48 49 18 50 19 51 20 52 21 22 53 54 55 23 56 57 26 28 27 29 27 58 59 29 60 61 2 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 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 2 1 2 1 1 1 1 2 1 1 12 7 42 14 15 46 3 1 15 14 16 17 18 50 3 1 18 17 51 19 20 52 3 1 20 19 21 22 23 56 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 0 5.5014 5.5014 9.5263 10.3923 10.3923 8.6602 9.5263 8.6602 10.0263 9.0263 7.7942 7.7942 6.9282 6.0622 6.0622 5.1962 4.3301 3.4641 2.5981 2.5981 1.732 0.866 5.5014 5.5014 6.3675 6.3675 4.6354 4.6354 11.0029 10.6044 10.6044 11.0029 9.1278 9.9248 10.5632 10.3363 9.4893 9.5632 8.7163 8.4893 7.7942 7.4842 7.2573 8.1042 6.9282 6.6822 6.0622 5.4422 5.1962 4.3301 3.4641 3.2181 2.5981 1.9781 1.732 0.866 6.9044 6.9044 4.0985 4.0985 6.0384 4.9645 8.6569 4.31 0.31 9.1569 8.6569 7.6569 8.6569 7.1569 7.6569 10.023 10.023 9.1569 7.1569 8.6569 9.1569 10.1569 8.6569 9.1569 8.6569 9.1569 10.1569 8.6569 9.1569 3.31 1.31 2.81 1.81 2.81 1.81 8.5493 9.2395 7.0743 7.7646 6.682 6.682 9.713 10.5599 10.333 10.333 10.5599 9.713 9.7769 7.6939 6.8469 6.62 8.0369 10.1569 10.7769 10.1569 8.0369 9.7769 8.0369 10.1569 10.7769 10.1569 8.0369 9.7769 3.12 1.5 3.12 1.5 4.62 0 1 1 1 1 8 8 8 8 8 8 12 15 18 20 24 24 25 25 26 28 14 17 19 22 26 28 27 29 27 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 577 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000304000000000000000010000001A00000800000E04A090023206800002008802285280000200002020000888000608C808262282111280700024C011089907C0C0C00F01000000000000000200000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)nona-2,4,6,8-tetraenal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzene-1,4-diol;3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal;hydroquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H28O.C6H6O2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;7-5-1-2-6(8)4-3-5/h6,8-9,11-13,15H,7,10,14H2,1-5H3;1-4,7-8H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZHKGDWZRSKMEEM-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.25079494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H34O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C.C1=CC(=CC=C1O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C.C1=CC(=CC=C1O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.25079494 29 0 0 0 4 0 4 0 2 3