69123240 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 8 8 8 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 7 7 7 9 9 9 10 11 12 12 13 14 14 14 6 8 10 28 8 5 8 15 16 9 17 18 11 12 10 13 14 19 20 21 11 22 13 23 24 25 26 27 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 4.269 2.5369 6.001 5.135 6.001 4.269 4.269 5.135 6.001 3.403 3.403 5.135 5.135 4.269 4.923 4.5244 6.2131 6.6116 6.621 6.001 5.381 2.866 5.672 5.672 3.649 4.269 4.889 2 0.5 -2.5 0.5 2 2.5 -0.5 -2.5 1 3.5 -2 -1 -1 -2 -3.5 2.5826 1.8923 1.9174 2.6077 3.5 4.12 3.5 -0.69 -0.69 -2.31 -3.5 -4.12 -3.5 -2.19 8 8 8 8 8 8 6 6 7 7 10 12 11 12 10 13 11 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 191 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809800320E80000600880220D208000208002020000888010608880C273286311A827A20A5C01508B80780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methyl-phenyl) butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 butanoic acid (3-hydroxy-4-methylphenyl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methylphenyl) butanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3-hydroxy-4-methylphenyl) butanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4-methyl-3-oxidanyl-phenyl) butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 butyric acid (3-hydroxy-4-methyl-phenyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H14O3/c1-3-4-11(13)14-9-6-5-8(2)10(12)7-9/h5-7,12H,3-4H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OAWHJZSSKVLHCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)OC1=CC(=C(C=C1)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)OC1=CC(=C(C=C1)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 194.094294304 14 0 0 0 0 0 0 0 1 -1