70510339 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 14 14 15 16 17 17 17 13 14 15 16 13 16 6 7 8 9 18 10 19 12 20 11 21 11 22 23 13 24 15 25 26 17 27 28 29 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 8 5 20 12 24 13 2 1 14 1 25 15 2 26 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 4.5981 5.4641 2.866 7.1962 2.866 2 3.732 2.866 2 3.732 2.866 3.732 3.732 4.5981 5.4641 6.3301 6.3301 1.4631 4.269 2.3291 1.4631 4.269 2.866 4.269 4.0611 6.001 6.9501 6.3301 5.7101 0.5 3 0.5 3 -2.5 -3 -3 -1.5 -4 -4 -4.5 -1 0 1.5 2 3.5 4.5 -2.69 -2.69 -1.19 -4.31 -4.31 -5.12 -1.31 1.81 1.69 4.5 5.12 4.5 8 8 8 8 8 8 1 5 5 6 7 9 10 14 6 7 9 10 11 11 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 311 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C00A09802320880000400880220D208000208002000000888000000C808242280311080300020800008A9870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetoxyvinyl (E)-3-phenylprop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-phenyl-2-propenoic acid 2-acetyloxyethenyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyloxyethenyl (<I>E</I>)-3-phenylprop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyloxyethenyl (E)-3-phenylprop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetyloxyethenyl (E)-3-phenylprop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-phenylacrylic acid 2-acetoxyvinyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H12O4/c1-11(14)16-9-10-17-13(15)8-7-12-5-3-2-4-6-12/h2-10H,1H3/b8-7+,10-9? InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BCORCGVBJDXHOH-JSGCFVPUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.07355886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H12O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OC=COC(=O)C=CC1=CC=CC=C1 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)OC=COC(=O)/C=C/C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.07355886 17 0 0 0 2 1 1 0 1 -1