59819047 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 8 8 8 8 8 7 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 8 11 12 19 11 19 26 18 26 51 8 10 11 27 9 28 12 29 30 13 31 32 15 33 14 34 35 16 36 37 17 38 39 21 40 41 43 44 45 19 20 42 22 46 47 23 48 49 24 25 50 52 53 54 55 56 57 58 59 60 61 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 7 8 10 11 27 3 1 8 1 7 9 28 3 1 12 2 9 15 33 3 1 18 6 19 20 42 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 8.0191 10.3992 6.312 11.624 14.2629 13.0382 7.0191 8.0191 8.7262 6.312 7.0191 9.6921 5.3461 4.639 9.951 3.673 10.9169 12.0723 11.3652 11.8135 2.9659 12.5206 2 12.2617 13.4865 13.297 6.4463 8.5919 8.9882 8.2183 6.8199 6.05 9.5317 4.8382 5.6081 5.1468 4.3769 9.3333 9.8969 3.1652 3.9351 12.2327 10.7564 11.5157 11.0773 11.4578 11.2515 3.4738 2.7039 11.9217 13.4766 1.8395 1.4011 2.1605 12.8606 12.1013 11.6629 13.326 14.0854 13.647 12.8586 -2.2678 -0.1124 -2.9749 -1.3371 -1.1476 0.0771 -1.2678 -1.2678 -0.5607 -0.5607 -2.2678 -0.8195 -0.8195 -0.1124 -1.7854 -0.3712 -2.0442 0.3359 -0.3712 1.3018 0.3359 2.009 0.0771 2.9749 1.7501 -0.8888 -1.505 -1.505 0.0013 -0.205 -0.205 0.0013 -0.2206 -1.1751 -1.3814 0.2432 0.4495 -1.8394 -2.403 -0.7268 -0.9331 -0.263 -2.6431 -2.2047 -1.4454 1.8097 1.0398 0.6915 0.8978 2.1694 0.5155 0.676 -0.0834 -0.5218 3.1353 3.5738 2.8144 1.1513 1.5897 2.349 -1.3272 3 3 3 3 7 8 12 18 10 9 15 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000480000000000000000000000000000000000001E00100000000D3CE18006020802C0040008000090980000000000000000008188000002001600802007000005360010000188ECECCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]propyl 2-formamido-4-methyl-pentanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-formamido-4-methylpentanoic acid 1-(3-hexyl-4-oxo-2-oxetanyl)butan-2-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexyl-4-oxooxetan-2-yl)butan-2-yl 2-formamido-4-methylpentanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexyl-4-oxooxetan-2-yl)butan-2-yl 2-formamido-4-methylpentanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexyl-4-oxidanylidene-oxetan-2-yl)butan-2-yl 2-formamido-4-methyl-pentanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-formamido-4-methyl-valeric acid 1-[(3-hexyl-4-keto-oxetan-2-yl)methyl]propyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H35NO5/c1-5-7-8-9-10-16-18(26-19(16)23)12-15(6-2)25-20(24)17(21-13-22)11-14(3)4/h13-18H,5-12H2,1-4H3,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BADVYIYJZRCREB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.25152322 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H35NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC1C(OC1=O)CC(CC)OC(=O)C(CC(C)C)NC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC1C(OC1=O)CC(CC)OC(=O)C(CC(C)C)NC=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.25152322 26 4 0 4 0 0 0 0 1 -1