70957387 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 33 34 35 36 37 8 8 8 6 6 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 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 16 16 16 17 17 17 10 17 15 37 15 5 6 18 19 13 15 20 9 11 8 9 10 12 21 22 23 14 14 24 16 25 26 27 28 29 30 31 32 33 34 35 36 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 13 15 20 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 33 34 35 36 37 2.866 7.1962 8.0622 6.3301 6.3301 5.4641 4.5981 4.5981 5.4641 3.732 4.5981 5.4641 5.4641 3.732 7.1962 5.4641 2 6.9407 6.5422 5.7932 4.386 3.9875 6.001 4.5981 5.6762 6.0747 5.1541 4.9272 5.7741 3.1951 6.0841 5.4641 4.8441 1.69 1.4631 2.31 7.7331 1.155 -3.345 -1.845 -0.845 -1.845 -0.345 1.155 2.155 0.655 0.655 -0.845 2.655 -2.345 -0.345 -2.345 3.655 0.655 -0.9527 -0.2624 -1.535 2.7376 2.0473 0.965 -1.465 2.0724 2.7627 -1.8081 -2.655 -2.8819 -0.655 3.655 4.275 3.655 1.1919 0.345 0.1181 -3.655 3 8 8 8 8 8 8 5 6 6 7 7 10 11 13 9 11 9 10 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 240 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D04809802320E80000600880220D208000208002020000888010608880C263284311A80702024C01108A80788C8E08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-methoxy-3-propyl-phenyl)-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-methoxy-3-propylphenyl)-2-methylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-methoxy-3-propyl-phenyl)-2-methyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-methoxy-3-propyl-phenyl)-2-methyl-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H20O3/c1-4-5-12-9-11(6-7-13(12)17-3)8-10(2)14(15)16/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UNUWCWZJOYRWJW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.14124450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H20O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 236.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C=CC(=C1)CC(C)C(=O)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C=CC(=C1)CC(C)C(=O)O)OC 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 2021.05.07 236.14124450 17 1 0 1 0 0 0 0 1 -1