6569 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 4 4 4 5 5 5 3 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 2.866 3.732 2.866 4.5981 2 4.1306 3.3335 4.2881 5.135 4.9081 2.31 1.4631 1.69 -0.75 0.75 0.25 0.25 0.75 1.225 1.225 -0.2869 -0.06 0.7869 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 38.9 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 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A000000000008048080000200000000000800801000000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 butan-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-butanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 butan-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 butan-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 butan-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZWEHNKRNPOVVGH-UHFFFAOYSA-N Log P XLogP3 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 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 CCC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(=O)C 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 3