71167843 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 6 6 6 7 8 9 9 9 10 10 10 11 11 12 14 14 14 15 15 15 16 16 16 8 15 13 16 13 5 9 13 17 7 8 7 10 11 18 12 19 20 21 14 22 23 12 24 25 26 27 28 29 30 31 32 33 34 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 5 9 13 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 33 34 2.866 5.4641 6.3301 4.5981 4.5981 5.4641 5.4641 3.732 3.732 6.3301 4.5981 3.732 5.4641 6.3301 2 6.3301 4.5981 6.001 4.042 3.1951 3.422 6.9407 6.5422 4.5981 3.1951 5.7101 6.3301 6.9501 1.69 1.4631 2.31 6.6401 6.8671 6.0201 0 2.5 1 1 0 -1.5 -0.5 -0.5 1.5 -2 -2 -1.5 1.5 -3 -0.5 3 1.62 -0.19 2.0369 1.81 0.9631 -2.1077 -1.4174 -2.62 -1.81 -3 -3.62 -3 0.0369 -0.81 -1.0369 2.4631 3.31 3.5369 3 8 8 8 8 8 8 4 5 5 6 6 8 11 9 7 8 7 11 12 12 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 0 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000D04809802320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A807CAC8F08EA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(5-ethyl-2-methoxy-phenyl)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-ethyl-2-methoxyphenyl)propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(5-ethyl-2-methoxyphenyl)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(5-ethyl-2-methoxyphenyl)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(5-ethyl-2-methoxy-phenyl)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(5-ethyl-2-methoxy-phenyl)propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O3/c1-5-10-6-7-12(15-3)11(8-10)9(2)13(14)16-4/h6-9H,5H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LSPVARFCJVRLEV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 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=CC(=C(C=C1)OC)C(C)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=C(C=C1)OC)C(C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 35.5 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