1712058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 10 3 4 16 17 5 18 19 6 20 21 7 22 23 8 10 24 25 26 9 27 11 12 28 13 29 14 30 15 31 15 32 33 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 4 10 8 27 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 24 25 26 27 28 29 30 31 32 33 5.4641 4.5981 4.5981 3.732 5.4641 3.732 5.4641 2.866 2.866 4.5981 3.732 2 3.732 2 2.866 4.8101 5.2087 4.386 3.9875 3.52 3.1215 5.6762 6.0747 6.0841 5.4641 4.8441 2.3291 4.5981 4.269 1.4631 4.269 1.4631 2.866 -0.25 1.25 2.25 0.75 2.75 -0.25 3.75 -0.75 -1.75 -0.75 -2.25 -2.25 -3.25 -3.25 -3.75 0.6674 1.3577 2.8326 2.1423 1.3326 0.6423 2.1674 2.8577 3.75 4.37 3.75 -0.44 -1.37 -1.94 -1.94 -3.56 -3.56 -4.37 8 8 8 8 8 8 9 9 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 199 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000000000C00A098023200800000008802285280000200002000000888010000C80820328011108020002080000889870888008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-benzylideneheptanal IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-(phenylmethylene)heptanal IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>Z</I>)-2-benzylideneheptanal IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-benzylideneheptanal IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z)-2-(phenylmethylidene)heptanal IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-2-amyl-3-phenyl-acrolein InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3/b14-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HMKKIXGYKWDQSV-KAMYIIQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.135765193 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H18O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=CC1=CC=CC=C1)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C(=C/C1=CC=CC=C1)/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 2021.10.14 202.135765193 15 0 0 0 1 1 0 0 1 -1