39914 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 8 8 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 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 4 11 11 4 5 13 14 7 15 6 16 17 8 18 19 9 20 21 10 22 23 12 24 25 26 27 12 28 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 1 3 7 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 7.1962 8.9282 5.4641 6.3301 4.5981 3.732 6.3301 2.866 7.1962 2 8.0622 8.0622 5.0656 5.8626 6.3301 4.9966 4.1996 3.3335 4.1306 6.1181 5.7196 3.2646 2.4675 7.1962 1.69 1.4631 2.31 8.5991 -1 -1 -1 -0.5 -0.5 -1 0.5 -0.5 1 -1 -0.5 0.5 -1.475 -1.475 -1.12 -0.0251 -0.0251 -1.475 -1.475 1.0826 0.3923 -0.0251 -0.0251 1.62 -0.4631 -1.31 -1.5369 0.81 3 4 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 173 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 0 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 00000371E0703000000000000000000000000000000000000000200000000000000000000000001A00000000000814A08002020800000400880020D2080000000020000008080000004800040200210002100004C00008218380C0800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pentyl-2,3-dihydropyran-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pentyl-2,3-dihydropyran-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pentyl-2,3-dihydropyran-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pentyl-2,3-dihydropyran-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-pentyl-2,3-dihydropyran-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amyl-2,3-dihydropyran-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEDIAPMWNCQWNW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.115029749 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H16O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1CC=CC(=O)O1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1CC=CC(=O)O1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 168.115029749 12 1 0 1 0 0 0 0 1 -1