70636686 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 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 6.5991 8.3312 4.8671 7.4651 3.135 7.4651 4.001 6.5991 4.8671 4.8671 5.7331 4.001 4.001 6.5991 5.7331 6.5991 5.7331 3.135 4.001 7.4651 2.269 3.135 2.269 8.3312 4.8671 5.7331 4.001 6.5991 1.403 9.1972 0.5369 10.0632 4.3996 3.6025 3.789 3.3905 5.7331 7.136 3.135 4.538 2.269 1.732 2.5981 3.135 6.5991 8.8681 1.8705 2.6675 8.7297 7.9326 4.8671 5.7331 1.403 9.1972 0 0.5369 10.6002 10.0632 10.12 8.12 10.12 9.62 1.5 1 0 2.5 8.12 7.12 8.62 8.62 6.62 8.12 6.62 7.12 9.62 8.12 5.62 8.62 8.62 5.12 1 1.5 1.5 1 1 1.5 1.5 1 1 1.5 9.095 9.095 7.2026 6.5123 6 6.81 7.5 5.31 9.24 8.31 5.43 4.5 10.74 8.43 0.5251 0.5251 1.975 1.975 2.12 0.38 2.12 0.38 1.31 0.38 1.19 2.12 8 8 8 8 8 8 1 9 9 10 11 14 15 25 10 11 15 14 16 16 26 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000300000000000000000010000001A00000800000C00A09802300880000600880220D208000200002400000888010008C808263280351082710024C00108B987CBC8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 diallyl but-2-enedioate;3,4-diallylphthalic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-bis(prop-2-enyl)phthalic acid;2-butenedioic acid bis(prop-2-enyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(prop-2-enyl) but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(prop-2-enyl) but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(prop-2-enyl) but-2-enedioate;3,4-bis(prop-2-enyl)phthalic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 but-2-enedioic acid diallyl ester;3,4-diallylphthalic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RCOCBQMKSRPFQK-UHFFFAOYSA-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 2019.06.18 C24H26O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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 2.1.5 OEChem openeye.com 2019.06.18 C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CCOC(=O)C=CC(=O)OCC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.16276778 32 0 0 0 1 0 1 0 2 -1