70433695 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 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 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 16 16 16 15 34 15 4 6 7 17 5 18 19 8 9 20 21 22 23 24 25 11 26 12 27 11 12 13 28 29 14 15 16 30 31 32 33 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 13 10 15 14 16 30 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 32 33 34 4.5981 5.4641 2.866 3.732 3.732 2.866 2 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 2 2.866 3.9441 4.3426 2.246 2.866 3.486 2.31 1.4631 1.69 2.3291 5.135 2.3291 5.135 2.866 1.69 1.4631 2.31 5.135 3.345 1.845 -2.655 -2.155 -1.155 -3.655 -2.155 -0.655 -0.655 0.845 0.345 0.345 1.845 2.345 2.345 1.845 -2.035 -2.7376 -2.0473 -3.655 -4.275 -3.655 -1.6181 -1.845 -2.6919 -0.965 -0.965 0.655 0.655 2.965 2.3819 1.535 1.3081 3.655 8 8 8 8 8 8 5 5 8 9 10 10 8 9 11 12 11 12 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 258 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D208000200002000000888010000C808243280151080700024C00108998788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(4-isobutylphenyl)but-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-[4-(2-methylpropyl)phenyl]-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-2-[4-(2-methylpropyl)phenyl]but-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-[4-(2-methylpropyl)phenyl]but-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-[4-(2-methylpropyl)phenyl]but-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-2-(4-isobutylphenyl)but-2-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H18O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h4-8,10H,9H2,1-3H3,(H,15,16)/b13-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XJKLMASHSBIHQB-YIXHJXPBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.130679813 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H18O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=C(C1=CC=C(C=C1)CC(C)C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C(\C1=CC=C(C=C1)CC(C)C)/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.130679813 16 0 0 0 1 1 0 0 1 -1