447466 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 3 4 6 7 8 9 5 10 11 2 1 2 1 1 1 1 1 1 1 2 3 6 4 10 5 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 5.4641 2.866 2 3.732 4.5981 2.866 1.69 1.4631 2.31 3.732 4.5981 -0.25 0.25 -0.25 -0.25 0.25 0.87 0.2869 -0.56 -0.7869 -0.87 0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180602000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020200000000008800285280000000000000000808000000400000000001000000000000000001800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-butenal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-but-2-enal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-but-2-enal InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MLUCVPSAIODCQM-NSCUHMNNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 70.041864811 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C4H6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 70.09 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=CC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C/C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 70.041864811 5 0 0 0 1 1 0 0 1 -1