64708533 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 17 17 8 8 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 2 3 4 5 5 5 5 6 6 6 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 11 16 7 10 6 7 8 17 10 18 19 9 20 21 22 11 12 13 14 15 23 24 25 26 16 27 16 28 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 5 6 7 8 17 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 2 3.732 2.866 6.3301 4.5981 4.5981 3.732 5.4641 3.732 5.4641 2.866 4.5981 5.4641 2.866 4.5981 3.732 4.5981 4.386 3.9875 5.1541 6.001 5.7741 5.135 6.0841 5.4641 4.8441 2.3291 5.135 -0.5 -3.5 1 2 1 2 0.5 0.5 -0.5 2.5 -1 -1 3.5 -2 -2 -2.5 0.38 2.5826 1.8923 -0.0369 0.19 1.0369 -0.69 3.5 4.12 3.5 -2.31 -2.31 3 8 8 8 8 8 8 5 9 9 11 12 14 15 8 11 12 14 15 16 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 278 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703000060000000000000000000000000000000000300000000000000000010000001A02000000000D068098203200800000008802A05200000200002405000888010002C8082032811710802100208000088D870988C08E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methyl-pentane-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methylpentane-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methylpentane-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methylpentane-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methyl-pentane-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methyl-pentane-1,4-dione InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12Cl2O2/c1-7(5-8(2)15)12(16)10-4-3-9(13)6-11(10)14/h3-4,6-7H,5H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YQXGOHASUMNXJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.0214350 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12Cl2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.12 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC(=O)C)C(=O)C1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC(=O)C)C(=O)C1=C(C=C(C=C1)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 34.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.0214350 16 1 0 1 0 0 0 0 1 -1