70500569 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 14 14 14 13 15 29 15 5 6 16 17 7 18 19 8 9 13 20 21 11 22 12 23 11 12 14 24 25 15 26 27 28 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 5.4641 5.4641 3.732 2.866 3.732 2.866 3.732 3.732 2 2.866 3.732 2 4.5981 2.866 4.5981 2.654 2.2554 3.9441 4.3426 3.52 3.1215 4.269 1.4631 4.269 1.4631 2.246 2.866 3.486 5.4641 1.44 3.44 3.44 -0.06 0.44 -1.06 1.44 -1.56 -1.56 -3.06 -2.56 -2.56 1.94 -4.06 2.94 0.5226 -0.1677 -0.1426 0.5477 2.0226 1.3323 -1.25 -1.25 -2.87 -2.87 -4.06 -4.68 -4.06 4.06 8 8 8 8 8 8 6 6 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 2021.05.07 227 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C048098003208800002008802A0D2080202000020000008880140008808203280111080600024800008880788C8E08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-oxo-5-(p-tolyl)pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-methylphenyl)-2-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-methylphenyl)-2-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-methylphenyl)-2-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-methylphenyl)-2-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-keto-5-(p-tolyl)valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)3-2-4-11(13)12(14)15/h5-8H,2-4H2,1H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DIRFCAJKVUYWDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 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 CC1=CC=C(C=C1)CCCC(=O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)CCCC(=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.094294304 15 0 0 0 0 0 0 0 1 -1