70578965 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 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 15 15 15 9 15 14 29 14 5 6 16 17 7 8 12 18 10 19 11 20 10 11 21 22 13 14 23 24 25 26 27 28 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 6 4 18 12 13 14 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 4.5981 5.4641 2.866 2.866 3.732 2 3.732 2.866 2 3.732 3.732 2.866 4.5981 2 2.654 2.2554 4.269 1.4631 4.269 1.4631 4.269 3.176 2.3291 2.556 1.69 1.4631 2.31 5.135 -3.405 3.595 2.095 0.595 -0.405 1.095 -0.905 -0.905 -2.405 -1.905 -1.905 2.095 2.595 2.595 -3.905 1.1776 0.4873 0.785 -0.595 -0.595 -2.215 -2.215 3.1319 2.905 2.0581 -3.3681 -4.215 -4.4419 3.905 8 8 8 8 8 8 5 5 7 8 9 9 7 8 10 11 10 11 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 237 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04809802320E80000600880220D208000208002020000888010608C80C262284311A80702024C01108B98780C0800E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(4-methoxyphenyl)-2-methyl-but-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(4-methoxyphenyl)-2-methyl-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-4-(4-methoxyphenyl)-2-methylbut-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(4-methoxyphenyl)-2-methylbut-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(4-methoxyphenyl)-2-methyl-but-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(4-methoxyphenyl)-2-methyl-but-2-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14O3/c1-9(12(13)14)3-4-10-5-7-11(15-2)8-6-10/h3,5-8H,4H2,1-2H3,(H,13,14)/b9-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WGQQXONFVRQWJN-YCRREMRBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 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 2021.05.07 C12H14O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCC1=CC=C(C=C1)OC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=C\CC1=CC=C(C=C1)OC)/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.5 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