68715979 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 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 2 2 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 4 10 7 13 13 5 6 8 11 7 16 9 9 17 18 12 19 20 14 21 22 23 24 15 25 26 27 28 29 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 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 4.5981 6.3301 5.4641 4.5981 3.732 5.4641 5.4641 3.732 4.5981 5.4641 2.866 5.4641 6.3301 2 7.1962 6.001 3.1951 4.5981 5.6762 6.0747 2.866 6.0841 5.4641 4.8441 1.4631 2 6.8862 7.7331 7.5062 1.5 -1.5 -3 0.5 0 0 -1 -1 -1.5 2 0.5 3 -2.5 0 -3 0.31 -1.31 -2.12 1.4174 2.1077 1.12 3 3.62 3 0.31 -0.62 -3.5369 -3.31 -2.4631 8 8 8 8 8 8 4 4 5 6 7 8 5 6 8 7 9 9 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 225 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020000888000608880C272284311A823A20A5C01508A80780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-ethoxy-4-vinyl-phenyl) acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (4-ethenyl-3-ethoxyphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-ethenyl-3-ethoxyphenyl) acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-ethenyl-3-ethoxyphenyl) acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-ethenyl-3-ethoxy-phenyl) ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 acetic acid (3-ethoxy-4-vinyl-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O3/c1-4-10-6-7-11(15-9(3)13)8-12(10)14-5-2/h4,6-8H,1,5H2,2-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HGGXBMHTEBRDPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)OC(=O)C)C=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=CC(=C1)OC(=O)C)C=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.094294304 15 0 0 0 0 0 0 0 1 -1