10222470 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 62 63 64 65 66 67 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 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 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 7 12 11 19 12 19 28 20 28 54 8 9 29 10 12 30 11 31 32 13 33 34 14 35 15 36 37 16 38 39 17 40 41 18 42 43 21 44 45 22 46 47 20 23 48 24 49 50 25 51 52 26 27 53 55 56 57 64 65 66 58 59 60 61 62 63 67 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 1 1 1 1 1 1 7 1 8 9 29 3 1 8 7 10 12 30 3 1 11 2 9 14 35 3 1 20 6 19 23 48 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 62 63 64 65 66 67 8.0191 10.3992 6.312 11.624 14.7112 13.0382 8.0191 7.0191 8.7262 6.312 9.6921 7.0191 5.3461 9.951 4.639 10.9169 3.673 11.1757 11.3652 12.0723 2.9659 12.1416 11.8135 2 12.4004 12.5206 10.8475 13.7453 8.5919 6.4463 8.9882 8.2183 6.8199 6.05 9.5317 4.8382 5.6081 9.3333 9.8969 5.1468 4.3769 11.5345 10.9709 3.1652 3.9351 10.5581 11.1217 12.2327 3.4738 2.7039 12.7593 12.1957 12.4123 13.1987 1.8395 1.4011 2.1605 12.959 12.959 12.0822 11.008 10.2487 10.6871 11.8016 12.5609 12.9993 13.5848 -1.1548 1.0006 -1.8619 -0.2241 1.6384 1.1901 -0.1548 -0.1548 0.5523 0.5523 0.2935 -1.1548 0.2935 -0.6724 1.0006 -0.9313 0.7418 -1.8972 0.7418 1.4489 1.4489 -2.156 2.4148 1.1901 -3.1219 3.1219 2.6736 1.8972 -0.3921 -0.3921 1.1142 0.9079 0.9079 1.1142 0.8924 -0.0621 -0.2684 -0.7265 -1.2901 1.3562 1.5625 -0.8772 -0.3136 0.3862 0.1799 -1.9512 -2.5148 0.85 1.8045 2.0108 -2.102 -1.5384 2.2544 0.5912 1.7889 1.0296 0.5912 2.6835 3.5603 3.5603 3.2725 2.8341 2.0748 -3.2824 -3.7208 -2.9614 2.496 3 3 3 3 7 8 11 20 9 10 14 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 480 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3800000000000000000000000000480000000000000000000000000000000000001E00100000000D3CE18006020802C0040008000090980000000000000000008188000002001600002007000005360010000188ECECCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(3-hexyl-4-oxo-oxetan-2-yl)methyl]hexyl 2-formamido-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-formamido-3-methylbutanoic acid 1-(3-hexyl-4-oxo-2-oxetanyl)heptan-2-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexyl-4-oxooxetan-2-yl)heptan-2-yl 2-formamido-3-methylbutanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(3-hexyl-4-oxidanylidene-oxetan-2-yl)heptan-2-yl 2-formamido-3-methyl-butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-formamido-3-methyl-butyric acid 1-[(3-hexyl-4-keto-oxetan-2-yl)methyl]hexyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H39NO5/c1-5-7-9-11-13-18-19(28-21(18)25)14-17(12-10-8-6-2)27-22(26)20(16(3)4)23-15-24/h15-20H,5-14H2,1-4H3,(H,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WWGVIIVMPMBQFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.28282334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H39NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC1C(OC1=O)CC(CCCCC)OC(=O)C(C(C)C)NC=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC1C(OC1=O)CC(CCCCC)OC(=O)C(C(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 2021.05.07 397.28282334 28 4 0 4 0 0 0 0 1 -1