54738021 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 8 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 1 1 2 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 6 14 11 30 14 5 6 8 15 7 16 17 9 10 18 19 20 21 22 11 12 23 24 25 13 26 27 28 14 29 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 5 6 8 15 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 4.5981 4.5981 6.3301 2.866 2.866 3.732 2 2 3.732 2 4.5981 2.866 5.4641 5.4641 2.866 3.0781 3.4766 1.788 1.3894 2.31 1.4631 1.69 1.38 2 2.62 3.176 2.3291 2.556 6.001 5.135 -0.405 2.595 -0.405 -0.405 -1.405 0.095 -1.905 0.095 1.095 -2.905 1.595 1.595 1.095 0.095 0.215 -1.9876 -1.2973 -1.3224 -2.0127 0.6319 0.405 -0.4419 -2.905 -3.525 -2.905 2.1319 1.905 1.0581 1.405 2.905 8 8 3 8 8 8 8 1 1 4 6 9 11 13 6 14 8 9 11 13 14 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 300 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000200000000000000000000000001A00000800000D04808000020800000600880220D2080000080020200000080000004808040200200002500004800008B1028000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-5-methyl-6-(1-methylbutyl)pyran-2-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-5-methyl-6-pentan-2-yl-2-pyranone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-5-methyl-6-pentan-2-ylpyran-2-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-methyl-4-oxidanyl-6-pentan-2-yl-pyran-2-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-5-methyl-6-(1-methylbutyl)pyran-2-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H16O3/c1-4-5-7(2)11-8(3)9(12)6-10(13)14-11/h6-7,12H,4-5H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UVXUZQYPELYJOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.109944368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H16O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 196.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)C1=C(C(=CC(=O)O1)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)C1=C(C(=CC(=O)O1)O)C 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 2021.05.07 196.109944368 14 1 0 1 0 0 0 0 1 -1