70643294 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 8 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 13 15 15 15 16 16 16 12 16 14 31 14 5 6 17 18 10 14 19 8 9 8 11 12 20 13 21 22 23 24 15 25 26 13 27 28 29 30 32 33 34 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 4 10 14 19 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 2.866 7.1962 8.0622 6.3301 6.3301 5.4641 4.5981 5.4641 4.5981 5.4641 4.5981 3.732 3.732 7.1962 5.4641 2 6.9407 6.5422 5.7932 6.001 4.5981 5.1541 4.9272 5.7741 4.386 3.9875 3.1951 5.7741 6.001 5.1541 7.7331 1.69 1.4631 2.31 1.655 -2.845 -1.345 -0.345 -1.345 0.155 1.655 1.155 -0.345 -1.845 2.655 1.155 0.155 -1.845 3.155 1.155 -0.4527 0.2376 -1.035 1.465 -0.965 -1.3081 -2.155 -2.3819 3.2376 2.5473 -0.155 2.6181 3.465 3.6919 -3.155 1.6919 0.845 0.6181 3 8 8 8 8 8 8 5 6 6 7 7 9 12 10 8 9 8 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 227 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 5 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-(3-ethyl-4-methoxy-phenyl)-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-ethyl-4-methoxy-phenyl)-2-methyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-ethyl-4-methoxy-phenyl)-2-methyl-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O3/c1-4-11-8-10(5-6-12(11)16-3)7-9(2)13(14)15/h5-6,8-9H,4,7H2,1-3H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KVEPRZTXYBOTMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.125594432 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H18O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC(=C1)CC(C)C(=O)O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=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 2021.05.07 222.125594432 16 1 0 1 0 0 0 0 1 -1