5362588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 9 5 3 4 5 10 6 11 12 13 14 15 7 16 17 18 8 19 9 20 21 22 23 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 3 4 5 10 3 1 7 5 19 8 20 9 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 4.5981 5.4641 6.3301 5.4641 4.5981 7.1962 3.732 2.866 2 6.001 5.9316 6.7287 6.0841 5.4641 4.8441 7.5062 7.7331 6.8862 3.732 2.866 2.31 1.4631 1.69 -1.25 0.25 -0.25 1.25 -0.25 0.25 0.25 -0.25 0.25 0.56 -0.7249 -0.7249 1.25 1.87 1.25 -0.2869 0.56 0.7869 0.87 -0.87 0.7869 0.56 -0.2869 3 2 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0702000000000000000000000000000000000000000000000000000000000000000001A00000000000D048080000200000000008800A05200000000002000000808010000480000120001000000000080000801820000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-methylhept-2-en-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-methyl-2-hepten-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-5-methylhept-2-en-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-methylhept-2-en-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-methylhept-2-en-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-5-methylhept-2-en-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3/b6-4+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ARJWAURHQDJJAC-GQCTYLIASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.104465066 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H14O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 126.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(=O)C=CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(=O)/C=C/C 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 2021.10.14 126.104465066 9 1 0 1 1 1 0 0 1 -1