439684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 6 6 6 7 7 7 5 8 16 8 5 7 9 10 6 8 11 12 13 14 15 2 1 1 2 1 1 1 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 3.732 6.3301 5.4641 2.866 3.732 4.5981 2 5.4641 3.2646 2.4675 4.9966 4.1996 1.69 1.4631 2.31 6.8671 -0.75 0.75 -0.75 0.75 0.25 0.75 0.25 0.25 1.225 1.225 1.225 1.225 0.7869 -0.06 -0.2869 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A000008000008048080000208000002000800809008000000000000000000010000000000160800000040000420000000008800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxopentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-oxidanylidenepentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ketovaleric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FHSUFDYFOHSYHI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.047344113 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=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 2021.10.14 116.047344113 8 0 0 0 0 0 0 0 1 -1