53394641 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 8 8 8 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 40 2 41 2 42 2 43 2 44 2 45 2 48 2 49 2 52 2 53 2 54 2 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 11 31 12 32 13 33 14 34 35 18 36 37 20 38 39 16 17 40 41 19 44 45 21 42 43 19 46 47 23 50 51 22 48 49 52 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 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 2 1 1 1 1 1 1 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 8 6 30 10 12 32 3 1 9 7 31 11 13 33 3 1 18 13 46 19 16 47 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 12.5632 19.9914 19.1254 13.0632 12.0632 13.9292 11.1972 14.7953 10.3312 15.6613 9.4651 16.5273 8.5991 17.3933 5.135 6.001 4.269 7.7331 6.8671 18.2594 3.403 2.5369 19.1254 13.5016 11.6248 14.3278 13.5307 11.5957 10.7987 14.7953 10.3312 15.6613 9.4651 16.1288 16.9258 8.2006 8.9976 17.7919 16.9948 4.825 5.445 3.959 4.579 5.691 6.311 7.7331 6.8671 3.093 3.713 17.8608 18.6579 2 2.2269 2.8469 20.5284 -1.9515 -1.0855 0.4145 -1.0855 -1.0855 -0.5855 -0.5855 -1.0855 -1.0855 -0.5855 -0.5855 -1.0855 -1.0855 -0.5855 -0.0855 -0.5855 0.4145 -0.5855 -1.0855 -1.0855 0.9145 1.4145 -0.5855 -1.5239 -1.5239 -0.1105 -0.1105 -0.1105 -0.1105 -1.7055 -1.7055 0.0345 0.0345 -1.5604 -1.5604 -1.5604 -1.5604 -0.1105 -0.1105 -0.6224 0.4515 -0.1224 0.9515 -1.1224 -0.0485 0.0345 -1.7055 0.3776 1.4515 -1.5604 -1.5604 1.7245 0.8776 1.9515 -0.7755 3 3 1 1 1 4 5 8 9 18 6 7 10 11 19 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 396 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C0000800038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)-2-oxiranyl]-5-heptenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[3-(7,7,8,8,9,9,10,10,11,11,11-undecadeuterioundeca-2,5-dienyl)oxiran-2-yl]hept-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/i1D3,2D2,3D2,4D2,5D2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DBWQSCSXHFNTMO-GILSBCIXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.30418908 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C=CCC=CCC1C(O1)CC=CCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.30418908 23 2 0 2 3 0 3 11 1 -1