71335644 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 8 8 6 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 8 10 16 18 38 5 6 19 20 7 21 22 8 23 24 9 25 26 27 28 29 30 31 11 12 13 32 14 33 15 16 15 34 35 17 18 36 37 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 17 16 36 18 3 37 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 4.5981 5.4641 8.0622 3.732 2.866 3.732 2.866 4.5981 2 5.4641 5.4641 6.3301 6.3301 7.1962 7.1962 6.3301 7.1962 7.1962 3.9441 4.3426 2.654 2.2554 3.52 3.1215 3.0781 3.4766 4.8101 5.2087 1.69 1.4631 2.31 4.9272 6.3301 7.7331 7.7331 7.7331 6.6592 8.0622 -0.56 2.94 4.44 -3.06 -3.56 -2.06 -4.56 -1.56 -5.06 -0.06 0.94 -0.56 1.44 -0.06 0.94 2.44 2.94 3.94 -3.6426 -2.9523 -2.9774 -3.6677 -1.4774 -2.1677 -5.1426 -4.4523 -2.1426 -1.4523 -4.5231 -5.37 -5.5969 1.25 -1.18 -0.37 1.25 2.63 4.25 5.06 8 8 8 8 8 8 1 10 10 11 12 13 14 17 11 12 13 14 15 15 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A098023206800006008802A05200000208002420000888010608C80C363284351A823920A4C01108A9878AC8B08E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexoxyphenyl)-3-hydroxy-prop-2-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexoxyphenyl)-3-hydroxy-2-propen-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexoxyphenyl)-3-hydroxyprop-2-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexoxyphenyl)-3-hydroxyprop-2-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexoxyphenyl)-3-oxidanyl-prop-2-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexoxyphenyl)-3-hydroxy-prop-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20O3/c1-2-3-4-5-11-18-14-8-6-7-13(12-14)15(17)9-10-16/h6-10,12,16H,2-5,11H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UZCGCZYUXGVKMG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.14124450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC1=CC=CC(=C1)C(=O)C=CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCOC1=CC=CC(=C1)C(=O)C=CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.14124450 18 0 0 0 1 0 1 0 1 -1