70591300 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 8 8 8 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 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 8 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 25 25 26 26 27 27 28 28 28 29 29 31 31 32 32 33 33 34 34 34 35 36 37 38 38 40 40 40 41 41 15 17 16 18 26 29 18 27 37 30 73 30 37 39 79 39 12 13 42 43 14 44 45 15 46 47 16 48 49 50 51 52 53 19 20 24 21 54 22 55 23 56 23 57 30 28 31 26 27 58 59 60 61 62 63 64 65 66 32 33 67 68 35 69 36 70 35 36 39 71 72 38 40 41 74 75 76 77 78 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 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 5.7331 2.269 13.1371 3.135 11.405 6.5991 4.8671 9.673 14.0031 12.2711 4.001 4.001 4.8671 3.135 4.8671 3.135 5.7331 2.269 4.8671 6.5991 4.8671 6.5991 5.7331 1.403 12.2711 12.2711 11.405 1.403 13.1371 5.7331 0.5369 14.0031 12.2711 13.1371 14.0031 12.2711 10.539 10.539 13.1371 9.673 11.405 3.789 3.3905 4.2131 4.6116 5.0791 5.4776 2.923 2.5244 4.655 4.2565 3.3471 3.7456 4.3301 7.136 4.3301 7.136 12.4831 12.8816 12.059 11.6605 11.193 10.7945 0.783 1.403 2.023 0.5369 0 14.54 11.7341 14.54 11.7341 6.5991 9.363 9.136 9.983 11.405 11.942 14.0031 8.12 3.12 6.87 1.62 3.87 12.62 12.62 3.87 11.37 11.37 6.12 5.12 6.62 4.62 7.62 3.62 9.12 2.12 9.62 9.62 10.62 10.62 11.12 1.62 5.37 6.37 4.87 0.62 7.87 12.12 2.12 8.37 8.37 9.87 9.37 9.37 3.37 2.37 10.87 1.87 1.87 6.7026 6.0123 4.5374 5.2277 6.0374 6.7277 5.2026 4.5123 8.2026 7.5123 3.0374 3.7277 9.31 9.31 10.93 10.93 4.7874 5.4777 6.9526 6.2623 5.4526 4.7623 0.62 0 0.62 2.74 1.81 8.06 8.06 9.68 9.68 13.24 2.4069 1.56 1.3331 1.25 2.18 11.99 8 8 8 8 8 8 8 8 8 8 8 8 17 17 19 20 21 22 29 29 32 33 34 34 19 20 21 22 23 23 32 33 35 36 35 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 698 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802320E80000600880220D208000208002420000888010608C80C263284351A827920A5C01108B98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid;4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[6-(2-methyl-1-oxoprop-2-enoxy)hexoxy]benzoic acid;4-[3-(2-methyl-1-oxoprop-2-enoxy)propoxy]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid;4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid;4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid;4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(6-methacryloyloxyhexoxy)benzoic acid;4-(3-methacryloyloxypropoxy)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22O5.C14H16O5/c1-13(2)17(20)22-12-6-4-3-5-11-21-15-9-7-14(8-10-15)16(18)19;1-10(2)14(17)19-9-3-8-18-12-6-4-11(5-7-12)13(15)16/h7-10H,1,3-6,11-12H2,2H3,(H,18,19);4-7H,1,3,8-9H2,2H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BITLJCAKZRGYDI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.24649740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H38O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)O.CC(=C)C(=O)OCCCOC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)OCCCCCCOC1=CC=C(C=C1)C(=O)O.CC(=C)C(=O)OCCCOC1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.24649740 41 0 0 0 0 0 0 0 2 -1