70469712 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 80 81 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 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 1 1 2 2 3 4 5 5 6 7 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 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 38 38 39 39 39 41 41 17 60 20 64 17 20 25 27 27 40 81 40 10 11 12 13 15 14 17 18 42 43 19 44 45 16 20 16 46 47 23 48 24 49 22 25 50 51 26 52 53 54 55 56 57 58 59 61 62 63 28 29 65 66 67 31 32 36 33 68 34 69 35 70 35 71 72 37 73 74 75 39 40 41 76 77 78 79 80 1 1 1 1 2 2 1 1 2 1 1 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 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 80 81 14.0031 15.7352 12.2711 14.8691 3.135 2.269 11.405 12.2711 12.2711 12.2711 13.1371 11.405 11.405 14.0031 13.1371 14.0031 13.1371 10.539 11.405 14.8691 4.8671 5.7331 9.673 10.539 4.001 6.5991 2.269 1.403 0.5369 12.7041 11.838 13.5701 11.838 13.5701 12.7041 12.7041 13.5701 13.1371 14.0031 12.2711 13.1371 11.8036 11.0065 11.193 10.7945 13.1371 14.54 10.539 11.942 5.2656 4.4685 5.3346 6.1316 9.673 9.136 10.0021 10.539 3.6025 4.3996 14.0031 6.9091 7.136 6.2891 16.2721 1.403 0 0.5369 11.3011 14.107 11.3011 14.107 12.7041 12.1671 14.107 13.5701 13.6931 14.54 14.3131 13.674 12.6002 10.8681 10.43 8.43 10.43 9.93 9.335 7.835 1.5 0 8.43 7.43 8.93 8.93 6.93 8.43 6.93 7.43 9.93 8.43 5.93 8.93 9.335 8.835 8.93 5.43 8.835 9.335 8.835 9.335 8.835 15.67 15.17 15.17 14.17 14.17 13.67 16.67 17.17 1.5 1 1 2.5 9.405 9.405 7.5126 6.8223 6.31 7.12 7.81 5.62 9.81 9.81 8.36 8.36 9.55 8.62 5.74 4.81 8.36 8.36 11.05 8.7981 9.645 9.8719 8.74 9.955 9.145 8.215 15.48 15.48 13.86 13.86 13.05 16.98 16.86 17.79 0.4631 0.69 1.5369 2.81 2.81 1.19 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 14 15 30 30 31 32 33 34 10 11 15 14 16 16 31 32 33 34 35 35 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 596 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C00000000000000000000000000000000000000306000000000000000014000001A00000800000C00A09802320880000600880220D208000200002400000888010008C808263280351082710024C00108B987CBC8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl prop-2-enoate;3,4-diallylphthalic acid;2-methylprop-2-enoic acid;styrene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-bis(prop-2-enyl)phthalic acid;2-methyl-2-propenoic acid;2-propenoic acid butyl ester;styrene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-bis(prop-2-enyl)phthalic acid;butyl prop-2-enoate;2-methylprop-2-enoic acid;styrene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-bis(prop-2-enyl)phthalic acid;butyl prop-2-enoate;2-methylprop-2-enoic acid;styrene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,4-bis(prop-2-enyl)phthalic acid;butyl prop-2-enoate;ethenylbenzene;2-methylprop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acrylic acid butyl ester;3,4-diallylphthalic acid;methacrylic acid;styrene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H14O4.C8H8.C7H12O2.C4H6O2/c1-3-5-9-7-8-11(13(15)16)12(14(17)18)10(9)6-4-2;1-2-8-6-4-3-5-7-8;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h3-4,7-8H,1-2,5-6H2,(H,15,16)(H,17,18);2-7H,1H2;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MFESYDLXISRHSN-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.27231823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C33H40O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC(=O)C=C.CC(=C)C(=O)O.C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CC1=CC=CC=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC(=O)C=C.CC(=C)C(=O)O.C=CCC1=C(C(=C(C=C1)C(=O)O)C(=O)O)CC=C.C=CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.27231823 41 0 0 0 0 0 0 0 4 -1