102604 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 35 36 37 38 8 6 6 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 10 3 4 6 15 5 16 17 7 18 19 8 20 21 22 23 24 9 25 26 10 27 28 11 29 12 13 14 30 31 32 33 34 35 36 37 38 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 15 3 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 35 36 37 38 9.7942 6.3301 7.1962 5.4641 8.0622 6.3301 4.5981 8.9282 3.732 9.7942 2.866 10.6603 2 2.866 6.8671 7.5947 6.7976 5.8626 5.0656 7.6636 8.4607 5.7101 6.3301 6.9501 4.1996 4.9966 9.3267 8.5297 3.732 10.9703 11.1972 10.3503 2.31 1.4631 1.69 2.246 2.866 3.486 -0.75 0.25 0.75 0.75 0.25 -0.75 0.25 0.75 0.75 0.25 0.25 0.75 0.75 -0.75 -0.06 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.75 -1.37 -0.75 -0.2249 -0.2249 1.225 1.225 1.37 0.2131 1.06 1.2869 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 3 2 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 187 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000000000D048080000200000000008802A05200000000002000000008010000080000120001000000000080000800030888C08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 6,10-dimethylundec-9-en-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 6,10-dimethyl-9-undecen-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 6,10-dimethylundec-9-en-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 6,10-dimethylundec-9-en-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 6,10-dimethylundec-9-en-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 LGVYUZVANMHKHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.182715 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C13H24O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.32906 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCCC(=O)C)CCC=C(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(CCCC(=O)C)CCC=C(C)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 2011.09.13 196.182715 14 1 0 1 0 0 0 0 1 3