71167805 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 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 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 11 12 12 12 14 14 14 15 15 15 8 14 13 15 13 6 7 8 7 9 10 12 16 17 18 11 13 19 20 11 21 22 23 24 25 26 27 28 29 30 31 1 1 1 1 2 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 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 2.866 7.1962 5.4641 4.5981 5.4641 4.5981 5.4641 3.732 6.3301 4.5981 3.732 5.4641 6.3301 2 7.1962 4.386 3.9875 6.001 6.9407 6.5422 4.5981 3.1951 5.7741 6.001 5.1541 1.69 1.4631 2.31 6.5762 7.1962 7.8162 1.5 -2 -2 1.5 0 2.5 1 1 -0.5 -0.5 0 3 -1.5 1 -3 3.0826 2.3923 1.31 -0.6077 0.0826 -1.12 -0.31 2.4631 3.31 3.5369 1.5369 0.69 0.4631 -3 -3.62 -3 8 8 8 8 8 8 4 4 5 5 8 10 7 8 7 10 11 11 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 203 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888010608880C263284351A80302024C01108A80788C8F08E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(3-ethyl-4-methoxy-phenyl)acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethyl-4-methoxyphenyl)acetic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(3-ethyl-4-methoxyphenyl)acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(3-ethyl-4-methoxyphenyl)acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(3-ethyl-4-methoxy-phenyl)ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(3-ethyl-4-methoxy-phenyl)acetic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O3/c1-4-10-7-9(8-12(13)15-3)5-6-11(10)14-2/h5-7H,4,8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JJDOFHWBGYIAPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 208.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC(=C1)CC(=O)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C=CC(=C1)CC(=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 2021.05.07 208.109944368 15 0 0 0 0 0 0 0 1 -1