70634733 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 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 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 6 7 8 8 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 24 25 25 26 27 27 28 28 29 29 30 30 31 31 32 33 33 35 35 36 36 37 37 13 23 14 24 15 26 19 23 24 26 34 63 34 11 12 13 14 15 38 39 16 17 40 41 42 43 44 45 18 19 20 46 21 47 22 21 48 49 25 27 28 29 30 34 33 31 50 35 51 36 52 32 53 32 54 55 37 56 57 58 59 60 61 62 1 1 1 1 1 1 2 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 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 7.8301 7.1962 5.3301 4.5981 9.3301 6.3301 5.3301 2 3.732 6.3301 5.3301 6.3301 7.3301 6.3301 4.8301 5.4641 7.1962 5.4641 4.5981 7.1962 6.3301 3.732 8.8301 7.1962 2.866 4.8301 3.732 9.3301 8.0622 2 2.866 2 3.8301 2.866 10.3301 8.0622 3.3301 4.7475 5.4378 7.2225 7.9127 6.1181 5.7196 4.3552 4.3552 7.7331 4.9272 7.7331 6.3301 4.269 9.0201 8.5991 1.4631 2.866 1.4631 3.5201 10.6401 10.6401 8.5991 7.5252 3.6401 2.7101 2 0.366 1 1.232 -0.5 -0.5 2.5 2.9641 0 0 -0.5 -0.5 -1.5 -0.5 0.5 0.366 -2 -2 -3 -1.5 -3 -3.5 -2 0.366 2 -1.5 2.0981 -3 1.232 2.5 -2 -3.5 -3 2.0981 -0.5 1.232 3.5 2.9641 -0.7121 -1.1106 -1.1106 -0.7121 1.0826 0.3923 0.7646 -0.0325 -1.69 -3.31 -3.31 -4.12 -3.31 1.769 2.19 -1.69 -4.12 -3.31 1.5611 0.6951 1.769 3.81 3.81 3.501 2.9641 0.62 8 8 8 8 8 8 8 8 8 8 8 8 12 12 16 17 18 20 22 22 25 27 30 31 16 17 18 20 21 21 25 27 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 866 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C00000000000000000000000000000000000000306000000000000000014000001A00000800000E04A098023008800006008802A0D208000200002400000888010008C808263280351082710025C00108B987CBCCF08F80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[3-prop-2-enoyloxy-1,1-bis(prop-2-enoyloxymethyl)propyl]benzoyl]benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[2-[1,4-bis(1-oxoprop-2-enoxy)-2-(1-oxoprop-2-enoxymethyl)butan-2-yl]phenyl]-oxomethyl]benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[1,4-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)butan-2-yl]benzoyl]benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[1,4-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)butan-2-yl]benzoyl]benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[1,4-di(prop-2-enoyloxy)-2-(prop-2-enoyloxymethyl)butan-2-yl]phenyl]carbonylbenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-[3-acryloyloxy-1,1-bis(acryloyloxymethyl)propyl]benzoyl]benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H26O9/c1-4-23(29)35-16-15-28(17-36-24(30)5-2,18-37-25(31)6-3)22-14-10-9-13-21(22)26(32)19-11-7-8-12-20(19)27(33)34/h4-14H,1-3,15-18H2,(H,33,34) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VZGCDVIDQVFRIV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.15768240 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H26O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC(=O)OCCC(COC(=O)C=C)(COC(=O)C=C)C1=CC=CC=C1C(=O)C2=CC=CC=C2C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CC(=O)OCCC(COC(=O)C=C)(COC(=O)C=C)C1=CC=CC=C1C(=O)C2=CC=CC=C2C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 133 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.15768240 37 0 0 0 0 0 0 0 1 -1