177 1 2 3 4 5 6 7 8 6 6 1 1 1 1 1 2 2 2 2 3 3 3 4 5 6 7 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 3.732 2 2.866 2.31 1.4631 1.69 2.866 0.56 0.56 0.06 1.0969 0.87 0.0231 -0.56 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 10.3 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 0000037180402000000000000000000000000000000000000000000000000000000000000000001A00000000000000A080020200000000000800081080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 acetaldehyde IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetaldehyde IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 acetaldehyde IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 ethanal IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetaldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 IKHGUXGNUITLKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 44.026215 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C2H4O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 44.05256 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 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 44.026215 3 0 0 0 0 0 0 0 1 2