527 1 2 3 4 5 6 7 8 9 10 8 6 6 6 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 3 4 5 6 7 8 9 10 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 2 3.732 4.5981 2.866 4.1306 3.3335 4.2881 5.135 4.9081 2.866 0.56 0.56 0.06 0.06 1.035 1.035 -0.4769 -0.25 0.5969 -0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 17.2 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 0000037180402000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020200000000000800081080000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 propanal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 propanal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 propanal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 propanal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 propionaldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NBBJYMSMWIIQGU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 58.041865 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C3H6O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 58.07914 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC=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 58.041865 4 0 0 0 0 0 0 0 1 2