5321950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 3 4 6 5 7 8 9 10 11 12 13 14 2 2 1 1 1 1 1 1 1 1 1 1 1 2 4 6 3 5 7 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 5.4641 3.732 2.866 3.732 2 4.5981 2.866 3.112 3.732 4.352 1.69 1.4631 2.31 4.5981 -0.06 -0.06 0.44 -1.06 -0.06 0.44 1.06 -1.06 -1.68 -1.06 0.4769 -0.37 -0.5969 1.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72 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 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000000000C00A080020200000000008802285280000000000000000008010000400000000001000000000000000001800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methyl-2-butenal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-2-methylbut-2-enal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-2-methylbut-2-enal InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ACWQBUSCFPJUPN-HWKANZROSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.057514874 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 84.12 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/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 84.057514874 6 0 0 0 1 1 0 0 1 -1