96 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 5 7 13 7 5 7 8 9 6 10 11 12 2 1 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 5.135 2.5369 3.403 4.269 5.135 6.001 3.403 4.6675 3.8705 6.311 6.538 5.691 2 -0.75 0.75 -0.75 0.75 0.25 0.75 0.25 1.225 1.225 0.2131 1.06 1.2869 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 95.1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180603000000000000000000000000000000000000000000000000000000000000000001A000008000008048080000208000002000800809008000000000000000000010000000000140800000040000420000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxobutanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxidanylidenebutanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetoacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WDJHALXBUFZDSR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.031694049 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.031694049 7 0 0 0 0 0 0 0 1 -1