70521526 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 17 17 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 4 4 4 5 5 5 6 6 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 10 15 7 5 6 16 17 9 18 19 7 12 8 10 11 20 21 22 13 14 23 24 25 15 26 15 27 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 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 2 3.732 2.866 4.5981 5.4641 4.5981 3.732 3.732 5.4641 2.866 4.5981 5.4641 2.866 4.5981 3.732 4.386 3.9875 5.6762 6.0747 6.0841 5.4641 4.8441 5.135 5.4641 6.001 2.3291 5.135 -0.5 -3.5 1 2 2.5 1 0.5 -0.5 3.5 -1 -1 0.5 -2 -2 -2.5 2.5826 1.8923 1.9174 2.6077 3.5 4.12 3.5 -0.69 -0.12 0.81 -2.31 -2.31 8 8 8 8 8 8 8 8 10 11 13 14 10 11 13 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371C0702000060000000000000000000000000000000000300000000000000000010000001A02000000000C068098203200800000008802A05200000200002405000888010002C8082032811710802100208000088D870888C08E04000000008100000800000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methylene-pentan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methylene-1-pentanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methylidenepentan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methylidenepentan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-methylidene-pentan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2,4-dichlorophenyl)-2-propyl-prop-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H12Cl2O/c1-3-4-8(2)12(15)10-6-5-9(13)7-11(10)14/h5-7H,2-4H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VVNJZWQCKSWANS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.0265204 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H12Cl2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.13 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=C)C(=O)C1=C(C=C(C=C1)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=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 17.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 242.0265204 15 0 0 0 0 0 0 0 1 -1