261 1 2 3 4 5 6 7 8 9 10 11 12 13 8 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 3 4 6 7 5 8 9 10 11 12 13 2 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 2 4.5981 3.732 5.4641 2.866 4.1996 4.9966 4.1306 3.3335 5.7741 6.001 5.1541 2.866 0.56 0.06 0.56 0.56 0.06 -0.4149 -0.4149 1.035 1.035 0.0231 0.87 1.0969 -0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 24.8 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 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020200000000000800081080000000000000000000010000000000100000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 butanal IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 butanal IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 butanal IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 butanal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 butyraldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZTQSAGDEMFDKMZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 72.057515 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H8O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 72.10572 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC=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 72.057515 5 0 0 0 0 0 0 0 1 2