7847 1 2 3 4 5 6 7 8 8 6 6 6 1 1 1 1 1 2 2 2 3 4 4 3 3 4 5 6 7 8 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 2 3.732 2.866 4.5981 3.732 2.866 4.5981 5.135 0.56 0.56 0.06 0.06 1.18 -0.56 -0.56 0.37 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 30.3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180402000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020000000000008800285280000000000000000800000000400000000001000000000000000000800000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 prop-2-enal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-propenal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 prop-2-enal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 prop-2-enal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acrolein InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 HGINCPLSRVDWNT-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 56.026215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C3H4O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 56.06326 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C=CC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C=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 56.026215 4 0 0 0 0 0 0 0 1 1