55994 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 39 40 41 42 43 44 45 46 8 8 6 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 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 11 15 18 4 5 8 19 6 9 20 7 10 21 7 22 23 24 25 11 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 17 39 40 41 42 43 44 45 46 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 8 19 3 1 4 3 6 9 20 3 1 5 3 7 10 21 3 1 15 2 14 16 38 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 39 40 41 42 43 44 45 46 9.6514 2.309 7.1216 7.1216 6.1705 6.1705 5.5827 8.0678 8.0678 5.8615 8.6514 4.8834 4.5743 3.5962 3.2872 3.9563 3.6473 2 7.1224 7.1224 6.6089 5.6336 6.4227 5.122 5.122 8.6052 7.8168 7.8168 8.6052 6.4755 5.8831 4.2694 4.8617 5.1883 4.596 2.9822 3.5745 2.8723 4.338 4.5037 4.2369 3.4557 3.0576 2.5897 1.8084 1.4103 -2.4816 1.8043 -1.9816 -2.9816 -1.6726 -3.2906 -2.4816 -1.6769 -3.2863 -0.7215 -2.4816 -0.5136 0.4374 0.6454 1.5964 2.3396 3.2906 2.7554 -1.3616 -3.6016 -1.2342 -3.6006 -3.857 -2.0667 -2.8965 -1.3676 -1.11 -3.8532 -3.5956 -0.6352 -0.1019 -0.5999 -1.1332 0.5237 1.0571 0.5591 0.0257 1.1357 1.851 2.6306 3.4822 3.8803 3.099 2.947 3.345 2.5638 3 3 3 3 3 4 5 15 8 6 10 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 274 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000183000000000000000000180000000000001A00000000000D14A0800202000000040008008010000000000000000000000100000000001200000000000004000000000188C8E08E80000000000000000000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methoxyheptyl)-3,3<I>a</I>,4,5,6,6<I>a</I>-hexahydro-1<I>H</I>-pentalen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methoxyheptyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H28O2/c1-3-15(18-2)7-5-4-6-12-8-9-13-10-14(17)11-16(12)13/h12-13,15-16H,3-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDULJHFMZBRAHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.208930132 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H28O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 252.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CCCCC1CCC2C1CC(=O)C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CCCCC1CCC2C1CC(=O)C2)OC 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 2021.10.14 252.208930132 18 4 0 4 0 0 0 0 1 -1