71167807 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 5 5 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 13 13 13 15 15 15 16 16 16 17 17 17 10 16 14 17 14 7 8 10 6 8 11 13 14 18 9 19 20 21 15 22 23 12 12 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 13 14 18 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 5.4641 6.3301 7.1962 4.5981 5.4641 5.4641 3.732 4.5981 2.866 5.4641 6.3301 6.3301 4.5981 6.3301 2 6.3301 7.1962 5.4641 3.3335 4.1306 4.0611 3.2646 2.4675 6.8671 6.8671 4.9081 4.0611 4.2881 1.69 1.4631 2.31 6.0201 6.8671 6.6401 7.5062 7.7331 6.8862 -2.75 2.75 1.25 -1.25 0.25 1.25 -1.75 -0.25 -1.25 -1.75 -0.25 -1.25 1.75 1.75 -1.75 -3.25 3.25 1.87 -2.225 -2.225 0.06 -0.7751 -0.7751 0.06 -1.56 2.2869 2.06 1.2131 -1.2131 -2.06 -2.2869 -3.7869 -3.56 -2.7131 2.7131 3.56 3.7869 8 8 8 8 3 8 8 4 4 5 5 6 10 11 8 10 8 11 13 12 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 240 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 0 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000D04809802320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A80788C8F08EA0000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-methoxy-3-propyl-phenyl)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxy-3-propylphenyl)propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-methoxy-3-propylphenyl)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-methoxy-3-propylphenyl)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(4-methoxy-3-propyl-phenyl)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-methoxy-3-propyl-phenyl)propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H20O3/c1-5-6-12-9-11(7-8-13(12)16-3)10(2)14(15)17-4/h7-10H,5-6H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FYOICWZLEXIRKU-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)C(C)C(=O)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC1=C(C=CC(=C1)C(C)C(=O)OC)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 2021.05.07 236.14124450 17 1 0 1 0 0 0 0 1 -1