70248167 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 30 31 32 8 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 16 7 9 5 26 15 16 15 6 7 17 8 18 19 20 21 22 23 24 10 12 11 25 13 15 14 27 14 28 29 30 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 5 2 6 7 17 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 30 31 32 4.5981 3.732 7.1962 5.4641 3.732 2.866 4.5981 2 5.4641 5.4641 6.3301 6.3301 7.1962 7.1962 6.3301 7.1962 4.269 3.2646 2.4675 4.8101 5.2087 1.69 1.4631 2.31 4.9272 3.1951 6.3301 7.7331 7.7331 7.8162 7.1962 6.5762 -0.845 -3.345 2.655 2.655 -2.345 -1.845 -1.845 -2.345 -0.345 0.655 1.155 -0.845 0.655 -0.345 2.155 3.655 -2.655 -1.37 -1.37 -2.4276 -1.7373 -1.8081 -2.655 -2.8819 0.965 -3.655 -1.465 0.965 -0.655 3.655 4.275 3.655 3 8 8 8 8 8 8 5 9 9 10 11 12 13 2 10 12 11 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 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 1 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208000208002420000888010608C80D363284351A827920A4C0110BA987CAC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-hydroxybutoxy)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-hydroxybutoxy)benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-hydroxybutoxy)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-hydroxybutoxy)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-oxidanylbutoxy)benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-hydroxybutoxy)benzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O4/c1-3-10(13)8-16-11-6-4-5-9(7-11)12(14)15-2/h4-7,10,13H,3,8H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LENMWTLCNNJEJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(COC1=CC=CC(=C1)C(=O)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(COC1=CC=CC(=C1)C(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.10485899 16 1 0 1 0 0 0 0 1 -1