154889 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 8 8 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 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 4 24 6 4 5 14 15 7 16 6 17 18 8 19 20 21 9 10 11 22 12 23 13 25 13 26 27 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 1 3 7 16 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 4.5981 2 3.732 4.5981 3.732 2.866 5.4641 2.866 2 3.732 2 3.732 2.866 3.52 3.1215 5.135 3.9441 4.3426 5.1541 6.001 5.7741 1.4631 4.269 5.135 1.4631 4.269 2.866 2.845 0.345 1.345 1.845 0.345 -0.155 1.345 -1.155 -1.655 -1.655 -2.655 -2.655 -3.155 1.9276 1.2373 2.155 -0.2376 0.4527 0.8081 1.035 1.8819 -1.345 -1.345 3.155 -2.965 -2.965 -3.775 3 8 8 8 8 8 8 4 8 8 9 10 11 12 1 9 10 11 12 13 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C14A098023200800002008802A05200000200002400000888010000C80830328015108061002480000889878AC8F08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenyl-pentan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenyl-1-pentanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenylpentan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenylpentan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-1-phenyl-pentan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-1-phenyl-pentan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H14O2/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFPGHQLMXCDMGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.099379685 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H14O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC(=O)C1=CC=CC=C1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC(=O)C1=CC=CC=C1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 178.099379685 13 1 0 1 0 0 0 0 1 -1