10964 1 2 3 4 5 6 7 8 9 8 8 6 6 6 1 1 1 1 1 2 3 3 3 3 4 5 4 5 4 5 6 7 8 9 2 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 5.4641 2 3.732 4.5981 2.866 3.3335 4.1306 4.5981 2.866 -0.56 -0.56 -0.56 -0.06 -0.06 -1.035 -1.035 0.56 0.56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.2 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 0 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 0000037180403000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020000000000000800081080000000000000000000010000000000000800000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanedial IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanedial IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanedial IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanedial IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanedial IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 malonaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WSMYVTOQOOLQHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 72.021129366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C3H4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 72.06 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C=O)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C=O)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 72.021129366 5 0 0 0 0 0 0 0 1 1