71199197 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 8 8 6 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 10 12 7 4 5 6 17 7 18 19 20 21 22 23 24 25 8 9 11 10 26 14 15 27 13 28 29 16 30 31 15 32 33 34 35 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 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 35 36 2.866 3.732 5.4641 5.4641 6.3301 4.5981 4.5981 4.5981 3.732 3.732 5.4641 2.866 2 4.5981 5.4641 2 5.4641 5.6762 6.0747 6.6401 6.8671 6.0201 4.9081 4.0611 4.2881 3.1951 6.001 3.0781 3.4766 1.788 1.3894 4.5981 6.001 1.38 2 2.62 -1.25 2.25 3.25 2.25 3.75 3.75 1.75 0.75 0.25 -0.75 0.25 -2.25 -2.75 -1.25 -0.75 -3.75 3.87 1.6674 2.3577 3.2131 4.06 4.2869 4.2869 4.06 3.2131 0.56 0.56 -2.8326 -2.1423 -2.1674 -2.8577 -1.87 -1.06 -3.75 -4.37 -3.75 8 8 8 8 8 8 8 8 9 10 11 14 9 11 10 14 15 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 211 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000000000D04A098023206800004008802A05200000208002420000888010608C80C263284351A823920A4C01108A9878AC8F08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-1-(3-propoxyphenyl)butan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-1-(3-propoxyphenyl)-1-butanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-1-(3-propoxyphenyl)butan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-1-(3-propoxyphenyl)butan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-1-(3-propoxyphenyl)butan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-methyl-1-(3-propoxyphenyl)butan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H20O2/c1-4-8-16-13-7-5-6-12(10-13)14(15)9-11(2)3/h5-7,10-11H,4,8-9H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CXUCIOVFPMSISW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.146329876 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H20O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC(=C1)C(=O)CC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC(=C1)C(=O)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 26.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.146329876 16 0 0 0 0 0 0 0 1 -1