98471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 9 9 9 7 8 4 7 8 10 5 11 12 6 13 14 7 15 16 9 17 18 19 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 7 8 10 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2 2.894 3.7601 4.5691 4.2601 3.2601 2.9511 3.7601 4.6261 4.3125 5.1355 4.8791 4.1953 4.8665 2.6536 3.3249 4.9361 5.163 4.3161 -0.2593 1.5194 0.0194 -0.5684 -1.5194 -1.5194 -0.5684 1.0194 1.5194 0.3009 -0.8205 -0.0314 -2.136 -1.6483 -1.6483 -2.136 0.9825 1.8294 2.0564 3 3 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 149 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 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 00000371C0603000000000000000000000000000000180000000000000000000000000000000001A00000000000D048080000200000000000800801000000000000000000000010000000000120800000000000000000000010888008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetylcyclopentanone IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetyl-1-cyclopentanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetylcyclopentan-1-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethanoylcyclopentan-1-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-acetylcyclopentanone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 OSWDNIFICGLKEE-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 2011.09.13 126.06808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H10O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 126.1531 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)C1CCCC1=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=O)C1CCCC1=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 34.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 126.06808 9 1 0 1 0 0 0 0 1 8