6433353 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 8 8 8 8 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 2 2 3 4 5 5 5 5 6 6 6 6 7 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 18 18 19 19 19 20 20 20 21 22 23 23 24 17 21 18 22 21 22 7 9 25 26 8 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 20 47 48 49 50 51 52 53 54 55 56 57 58 23 24 24 59 60 1 1 1 1 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 1 2 1 1 23 21 59 24 22 60 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 8.9282 12.3923 9.7942 10.6603 5.4641 14.1244 4.5981 14.1244 6.3301 13.2583 3.732 14.9904 7.1962 13.2583 2.866 14.9904 8.0622 12.3923 2 15.8564 9.7942 11.5263 10.6603 11.5263 5.8626 5.0656 14.7349 14.3364 4.1996 4.9966 13.5138 13.9123 5.9316 6.7287 12.6477 13.0463 4.1306 3.3335 15.601 15.2024 7.5947 6.7976 13.8689 13.4704 2.4675 3.2646 14.3798 14.7783 7.6636 8.4607 11.7817 12.1803 2.31 1.4631 1.69 15.5464 16.3933 16.1664 10.6603 12.0632 3.69 1.69 2.19 1.69 3.69 -1.31 3.19 -2.31 3.19 -0.81 3.69 -2.81 3.69 0.19 3.19 -3.81 3.19 0.69 3.69 -4.31 3.19 2.19 3.69 3.19 4.165 4.165 -1.4177 -0.7274 2.7151 2.7151 -2.2023 -2.8926 2.7151 2.7151 -0.7023 -1.3926 4.165 4.165 -2.9177 -2.2274 4.165 4.165 0.0823 0.7726 2.7151 2.7151 -3.7023 -4.3926 2.7151 2.7151 0.7977 0.1074 4.2269 4 3.1531 -4.8469 -4.62 -3.7731 4.31 3.5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000000000800A08002020800000400880020D2080000000000000008080000004000040200200002100004000000218180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dioctyl (Z)-but-2-enedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-butenedioic acid dioctyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dioctyl (<I>Z</I>)-but-2-enedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dioctyl (Z)-but-2-enedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dioctyl (Z)-but-2-enedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-but-2-enedioic acid dioctyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H36O4/c1-3-5-7-9-11-13-17-23-19(21)15-16-20(22)24-18-14-12-10-8-6-4-2/h15-16H,3-14,17-18H2,1-2H3/b16-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TVWTZAGVNBPXHU-NXVVXOECSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.26135963 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H36O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 340.26135963 24 0 0 0 1 1 0 0 1 -1