20112 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 3 17 6 4 5 8 6 9 10 11 12 13 7 14 15 16 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 5 8 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.5369 5.135 3.403 4.269 3.403 5.135 6.001 3.403 4.6675 3.8705 2.783 3.403 4.023 6.311 6.538 5.691 2 0.75 -0.75 0.25 0.75 -0.75 0.25 0.75 0.87 1.225 1.225 -0.75 -1.37 -0.75 0.2131 1.06 1.2869 0.44 3 3 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000002000800801000000000000000000000010000000010160000000040000420000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxypentan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-2-pentanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxypentan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxypentan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanylpentan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxypentan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H10O2/c1-4(6)3-5(2)7/h4,6H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PCYZZYAEGNVNMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.068079557 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H10O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC(=O)C)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 2021.10.14 102.068079557 7 1 0 1 0 0 0 0 1 -1