69996936 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 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 13 13 13 14 14 15 15 7 12 8 27 12 6 12 16 17 8 10 13 14 18 19 9 11 9 20 11 21 22 23 24 25 15 26 28 29 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 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 4.269 2.5369 6.001 5.135 4.269 6.001 4.269 3.403 3.403 5.135 5.135 5.135 4.269 6.001 6.8671 4.923 4.5244 6.2131 6.6116 2.866 5.672 5.672 3.649 4.269 4.889 5.4641 2 7.404 6.8671 0.25 -2.75 0.25 1.75 -2.75 2.25 -0.75 -2.25 -1.25 -2.25 -1.25 0.75 -3.75 3.25 3.75 2.3326 1.6423 1.6674 2.3577 -0.94 -2.56 -0.94 -3.75 -4.37 -3.75 3.56 -2.44 3.44 4.37 8 8 8 8 8 8 5 5 7 7 8 10 8 10 9 11 9 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 225 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888010608880C273286311A827A20A5C01508B80780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (3-hydroxy-4-methyl-phenyl) pent-4-enoate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 4-pentenoic acid (3-hydroxy-4-methylphenyl) ester IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (3-hydroxy-4-methylphenyl) pent-4-enoate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (4-methyl-3-oxidanyl-phenyl) pent-4-enoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 pent-4-enoic acid (3-hydroxy-4-methyl-phenyl) ester InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C12H14O3/c1-3-4-5-12(14)15-10-7-6-9(2)11(13)8-10/h3,6-8,13H,1,4-5H2,2H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 JAKXKESENDBVOA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 206.094294 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C12H14O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 206.23776 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=C(C=C(C=C1)OC(=O)CCC=C)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CC1=C(C=C(C=C1)OC(=O)CCC=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 2012.11.26 206.094294 15 0 0 0 0 0 0 0 1 3