13561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 5 6 15 16 4 7 13 14 8 17 18 8 19 20 10 21 22 9 23 24 12 27 28 11 25 26 29 30 31 32 33 34 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 6.3301 4.5981 8.0622 7.1962 5.4641 3.732 8.9282 6.3301 9.7942 2.866 2 10.6603 7.6636 8.4607 4.1996 4.9966 7.5947 6.7976 5.8626 5.0656 4.1306 3.3335 9.3267 8.5297 2.4675 3.2646 9.3957 10.1928 2.31 1.4631 1.69 10.9703 11.1972 10.3503 -0.75 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.75 0.75 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.2869 1.06 0.2131 0.2131 1.06 1.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 95.6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A000000000008048080000200000000000800801000000000000000000000010000000000120000000000000000000000010888800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 undecan-6-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6-undecanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 undecan-6-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 undecan-6-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 undecan-6-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 ZPQAKYPOZRXKFA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 170.167065 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C11H22O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 170.29178 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC(=O)CCCCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC(=O)CCCCC 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 2011.09.13 170.167065 12 0 0 0 0 0 0 0 1 2