637511 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 3 4 7 5 11 6 12 8 14 8 15 9 13 16 10 17 18 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 7 2 13 9 17 10 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 4.5981 2.866 2 3.732 2 3.732 2.866 2.866 3.732 3.732 1.4631 4.269 2.3291 1.4631 4.269 2.866 4.269 3.1951 2.5 -0.5 -1 -1 -2 -2 0.5 -2.5 1 2 -0.69 -0.69 0.81 -2.31 -2.31 -3.12 0.69 2.31 8 8 8 8 8 8 2 2 3 4 5 6 3 4 5 6 8 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 121 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 00000371C0702000000000000000000000000000000000000000300000000000000000010000001A00000000000C00A098023000800000008802285280000200002000000888000000C80820228011108020002080000889870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-phenylprop-2-enal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-phenyl-2-propenal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-phenylprop-2-enal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-phenylprop-2-enal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-3-phenylacrolein InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KJPRLNWUNMBNBZ-QPJJXVBHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 132.057515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H8O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 132.15922 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C=CC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)/C=C/C=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 2011.09.13 132.057515 10 0 0 0 1 1 0 0 1 1