70129335 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 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 3 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 14 14 14 13 28 13 5 6 7 8 9 10 11 12 8 15 9 16 17 18 13 19 20 21 22 23 14 24 25 26 27 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 11 12 14 24 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 2.866 2 3.732 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.866 4.5981 2.866 4.5981 2.3291 5.135 2.3291 5.135 3.9441 4.3426 3.176 2.3291 2.556 5.135 5.2181 4.5981 3.9781 2.3291 -3.345 -1.845 1.155 -0.845 2.155 0.655 0.655 -0.345 -0.345 -1.845 2.655 2.655 -2.345 3.655 0.965 0.965 -0.655 -0.655 -2.4276 -1.7373 3.1919 2.965 2.1181 2.345 3.655 4.275 3.655 -3.655 8 8 8 8 1 8 8 3 3 4 4 5 6 7 6 7 8 9 12 8 9 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 223 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-methylprop-1-enyl)phenyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-but-2-en-2-ylphenyl)acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-but-2-en-2-ylphenyl)acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-but-2-en-2-ylphenyl)acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-but-2-en-2-ylphenyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(1-methylprop-1-enyl)phenyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14O2/c1-3-9(2)11-6-4-10(5-7-11)8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMBWXGXBPJMVPL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 190.099379685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 190.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=C(C)C1=CC=C(C=C1)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=C(C)C1=CC=C(C=C1)CC(=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 2021.05.07 190.099379685 14 0 0 0 1 0 1 0 1 -1