71374739 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 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 2 3 3 3 3 4 4 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 9 31 9 4 5 7 9 5 6 17 8 18 19 11 12 10 20 21 13 22 23 14 24 15 25 26 27 28 16 29 16 30 32 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 3 4 5 7 9 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 29 30 31 32 2.5369 3.403 4.269 4.769 5.269 4.769 4.269 5.635 3.403 5.635 5.135 3.403 6.501 5.135 3.403 4.269 5.8059 4.5569 4.1584 5.8471 6.2456 5.423 5.0244 5.672 2.866 6.811 7.038 6.191 5.672 2.866 2 4.269 -0.433 1.067 -0.433 0.433 -0.433 1.433 -1.433 1.933 0.067 2.933 -1.933 -1.933 3.433 -2.933 -2.933 -3.433 -0.743 2.0156 1.3254 1.3504 2.0407 3.5156 2.8253 -1.623 -1.623 2.8961 3.743 3.97 -3.243 -3.243 -0.123 -4.053 3 8 8 8 8 8 8 3 7 7 11 12 14 15 9 11 12 14 15 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000001000000000000000300000000000000000010000001A00000800000E00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-1-phenyl-cycloprop-2-ene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-1-phenyl-1-cycloprop-2-enecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-1-phenylcycloprop-2-ene-1-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-1-phenylcycloprop-2-ene-1-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-1-phenyl-cycloprop-2-ene-1-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-1-phenyl-cycloprop-2-ene-1-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H16O2/c1-2-3-7-12-10-14(12,13(15)16)11-8-5-4-6-9-11/h4-6,8-10H,2-3,7H2,1H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JTZKHEAEQZMBBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.115029749 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H16O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC1(C2=CC=CC=C2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=CC1(C2=CC=CC=C2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.115029749 16 1 0 1 0 0 0 0 1 -1