998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 3 4 5 9 10 11 6 12 7 13 8 14 8 15 16 17 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 3.732 2.866 2.866 2 3.732 2 3.732 2.866 3.732 2.654 2.2554 1.4631 4.269 1.4631 4.269 2.866 4.269 2.25 -0.25 0.75 -0.75 -0.75 -1.75 -1.75 -2.25 1.25 1.3326 0.6423 -0.44 -0.44 -2.06 -2.06 -2.87 0.94 8 8 8 8 8 8 2 2 4 5 6 7 4 5 6 7 8 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 82.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0702000000000000000000000000000000000000000300000000000000000010000001A00000000000C00A098023000800000008802285280000200002000000888010000880820328015108020002080000888070888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenylacetaldehyde IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenylacetaldehyde IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenylacetaldehyde IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenylethanal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenylacetaldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DTUQWGWMVIHBKE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 120.057515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H8O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 120.14852 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)CC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)CC=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 17.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 120.057515 9 0 0 0 0 0 0 0 1 2