54461089 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 6 8 9 22 52 22 6 7 23 10 24 11 25 26 9 12 27 13 28 14 29 30 15 31 32 16 33 34 18 35 36 16 37 17 38 39 40 19 41 42 43 44 45 20 46 47 21 48 49 22 50 51 1 1 1 1 1 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 23 3 1 6 1 5 10 24 3 1 8 2 9 12 27 3 1 9 2 8 13 28 3 1 14 10 37 16 12 40 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 8.1962 2.366 16.4904 15.6244 8.6962 7.6962 9.5622 3.366 2.866 6.8301 10.4282 4.232 2.866 5.9641 11.2942 5.0981 12.1603 2 13.0263 13.8923 14.7583 15.6244 9.1346 7.2578 9.9607 9.1636 3.2056 2.2672 7.2287 6.4316 10.0297 10.8267 3.8335 4.6306 3.4766 3.0781 5.9641 11.6928 10.8957 5.0981 11.7617 12.5588 2.31 1.4631 1.69 13.4248 12.6278 13.4938 14.2908 15.1569 14.3598 17.0273 -1.799 -0.433 -0.433 -1.933 -0.933 -0.933 -0.433 -0.433 0.433 -0.433 -0.933 -0.933 1.433 -0.933 -0.433 -0.433 -0.933 1.933 -0.433 -0.933 -0.433 -0.933 -1.3714 -1.3714 0.0419 0.0419 -1.0319 0.5935 0.0419 0.0419 -1.408 -1.408 -1.408 -1.408 1.3254 2.0156 -1.553 0.0419 0.0419 0.187 -1.408 -1.408 2.47 2.243 1.3961 0.0419 0.0419 -1.408 -1.408 0.0419 0.0419 -0.743 3 3 3 3 1 5 6 8 9 14 7 10 12 13 16 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 366 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000001224000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[3-[4-(3-ethyl-2-oxiranyl)but-2-enyl]-2-oxiranyl]octanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]octanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[3-[4-(3-ethyloxiran-2-yl)but-2-enyl]oxiran-2-yl]caprylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H30O4/c1-2-14-15(21-14)11-8-9-12-17-16(22-17)10-6-4-3-5-7-13-18(19)20/h8-9,14-17H,2-7,10-13H2,1H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XBRHTOIICFHBEO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.21440943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H30O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(O1)CC=CCC2C(O2)CCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(O1)CC=CCC2C(O2)CCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.21440943 22 4 0 4 1 0 1 0 1 -1