70636682 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 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 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 6 6 7 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 18 18 19 19 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 29 29 30 30 31 31 32 32 17 45 20 46 17 20 23 27 24 28 27 28 10 11 12 13 15 14 17 18 33 34 19 35 36 16 20 16 37 38 21 39 22 40 41 42 43 44 29 47 48 30 49 50 26 27 51 28 52 31 53 32 54 55 56 57 58 1 1 1 1 2 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 25 27 51 26 28 52 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 5.3001 7.0321 3.568 6.1661 3.135 6.5991 4.001 4.8671 3.568 3.568 4.434 2.702 2.702 5.3001 4.434 5.3001 4.434 1.836 2.702 6.1661 0.9699 1.836 2.269 6.5991 4.8671 5.7331 4.001 5.7331 1.403 7.4651 0.5369 7.4651 3.1005 2.3035 2.49 2.0914 4.434 5.837 1.836 3.2389 0.9699 0.433 1.299 1.836 5.3001 7.5691 1.8705 2.6675 5.9885 6.3871 4.8671 6.27 1.403 8.0021 0 0.5369 6.9282 8.0021 13.05 11.05 13.05 12.55 4.81 2.81 3.31 2.81 11.05 10.05 11.55 11.55 9.55 11.05 9.55 10.05 12.55 11.05 8.55 11.55 11.55 8.05 4.31 1.81 4.81 4.31 4.31 3.31 4.81 1.31 4.31 0.31 12.0249 12.0249 10.1326 9.4423 8.93 9.74 10.43 8.24 12.17 11.24 8.36 7.43 13.67 11.36 3.835 3.835 1.9177 1.2274 5.43 4.62 5.43 1.62 4.62 3.69 0 0 8 8 8 8 8 8 9 9 10 11 14 15 10 11 15 14 16 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C00000000000000000000000000000000000000300000000000000000010000001A00000800000C00A09802300880000600880220D208000200002400000888010008C808263280351082710024C00108B987CBC8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diallyl (Z)-but-2-enedioate;3,4-diallylphthalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4-bis(prop-2-enyl)phthalic acid;(Z)-2-butenedioic acid bis(prop-2-enyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(prop-2-enyl) (<I>Z</I>)-but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(prop-2-enyl) (Z)-but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(prop-2-enyl) (Z)-but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-but-2-enedioic acid diallyl ester;3,4-diallylphthalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14O4.C10H12O4/c1-3-5-9-7-8-11(13(15)16)12(14(17)18)10(9)6-4-2;1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18);3-6H,1-2,7-8H2/b;6-5- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RCOCBQMKSRPFQK-JXGYXAOLSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.16276778 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CCOC(=O)C=CC(=O)OCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CCOC(=O)/C=C\C(=O)OCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.16276778 32 0 0 0 1 1 0 0 2 -1