70398809 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 8 8 8 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 4 4 5 5 5 6 7 7 8 8 9 10 11 11 11 12 13 13 13 8 12 6 22 12 5 6 7 11 14 15 9 10 16 9 10 17 18 19 20 21 13 23 24 25 1 1 1 1 2 1 2 1 1 1 1 1 2 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 6.3301 4.5981 5.4641 3.732 2.866 4.5981 3.732 5.4641 5.4641 4.5981 2 6.3301 7.1962 3.2646 2.4675 3.1951 6.001 4.5981 1.69 1.4631 2.31 5.135 6.8862 7.7331 7.5062 -0.905 2.095 -2.405 0.595 1.095 1.095 -0.405 -0.405 0.595 -0.905 0.595 -1.905 -2.405 1.57 1.57 -0.715 0.905 -1.525 1.1319 0.285 0.0581 2.405 -2.9419 -2.715 -1.8681 8 8 8 8 8 8 4 4 6 7 8 8 6 7 9 10 9 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 179 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888000608880C272286311A827A20A5C01508B80780E0AC0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-ethyl-3-hydroxy-phenyl) acetate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 acetic acid (4-ethyl-3-hydroxyphenyl) ester IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-ethyl-3-hydroxyphenyl) acetate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-ethyl-3-oxidanyl-phenyl) ethanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 acetic acid (4-ethyl-3-hydroxy-phenyl) ester InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C10H12O3/c1-3-8-4-5-9(6-10(8)12)13-7(2)11/h4-6,12H,3H2,1-2H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 HDGYHPSOQTXLOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 180.078644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C10H12O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 180.20048 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCC1=C(C=C(C=C1)OC(=O)C)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCC1=C(C=C(C=C1)OC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 46.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 180.078644 13 0 0 0 0 0 0 0 1 3