70480073 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 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 2 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 10 11 11 12 12 13 13 13 15 15 15 6 13 14 15 14 6 7 11 7 8 10 9 16 9 17 18 19 20 21 12 22 14 23 24 25 26 27 28 29 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 11 4 22 12 14 23 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 2.866 7.1962 6.3301 4.5981 5.4641 3.732 5.4641 4.5981 3.732 6.3301 4.5981 5.4641 2 6.3301 8.0622 6.001 4.5981 3.1951 6.0201 6.8671 6.6401 4.0611 5.4641 1.69 1.4631 2.31 7.7522 8.5991 8.3722 -0.06 1.44 -0.06 -0.06 -1.56 -0.56 -0.56 -2.06 -1.56 -2.06 0.94 1.44 -0.56 0.94 0.94 -0.25 -2.68 -1.87 -2.5969 -2.37 -1.5231 1.25 2.06 -0.0231 -0.87 -1.0969 0.4031 0.63 1.4769 8 8 8 8 8 8 4 4 5 5 6 8 6 7 7 8 9 9 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 235 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000000000C04809802320E80000400880220D208000208002020000888000608C80C262284311A80302024C01108A98780C0600E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-3-(2-methoxy-5-methyl-phenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-(2-methoxy-5-methylphenyl)-2-propenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (<I>Z</I>)-3-(2-methoxy-5-methylphenyl)prop-2-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-3-(2-methoxy-5-methylphenyl)prop-2-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-3-(2-methoxy-5-methyl-phenyl)prop-2-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-3-(2-methoxy-5-methyl-phenyl)acrylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O3/c1-9-4-6-11(14-2)10(8-9)5-7-12(13)15-3/h4-8H,1-3H3/b7-5- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LGMMYQRCYZPGFG-ALCCZGGFSA-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 2021.05.07 206.094294304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)OC)C=CC(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=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 2021.05.07 206.094294304 15 0 0 0 1 1 0 0 1 -1