6011936 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 7 6 13 7 4 5 8 6 9 7 10 11 12 1 1 2 1 2 1 2 1 1 1 1 1 3 4 8 5 10 7 2 1 4 3 9 6 11 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 7.1962 2 4.5981 5.4641 3.732 6.3301 2.866 4.5981 5.4641 3.732 6.3301 2.866 7.7331 0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 -0.87 0.87 0.87 -0.87 -0.87 -0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.3 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 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 0000037180603000000000000000000000000000000000000000000000000000000000000000001A00000800000800A080020000000002008800285280000000000020000808000000400810000001000000000000000081800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-hydroxypenta-2,4-dienal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-hydroxypenta-2,4-dienal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,4<I>E</I>)-5-hydroxypenta-2,4-dienal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-hydroxypenta-2,4-dienal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-oxidanylpenta-2,4-dienal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E)-5-hydroxypenta-2,4-dienal InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-6H/b3-1+,4-2+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WFSXUTWNNVIIIG-ZPUQHVIOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 98.036779430 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 98.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=CC=O)C=CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=C/C=O)\C=C\O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 98.036779430 7 0 0 0 2 2 0 0 1 -1