23724711 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 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 4 8 15 43 15 5 8 22 6 23 24 7 25 26 9 27 28 12 10 29 30 11 31 32 13 33 34 14 35 15 36 37 16 38 17 39 18 40 41 19 42 20 44 21 45 46 47 48 49 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 1 5 8 22 3 1 8 1 4 12 14 35 1 1 14 12 38 16 17 39 1 1 18 17 42 19 20 44 1 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 6.501 14.7953 13.9292 7.001 7.8671 8.7331 9.5991 6.001 10.4651 11.3312 12.1972 5.135 13.0632 4.269 13.9292 3.403 3.403 2.5369 2.5369 3.403 3.403 7.4394 8.2656 7.4685 8.3346 9.1316 9.9976 9.2006 10.0666 10.8637 11.7297 10.9326 11.7987 12.5957 5.135 13.4617 12.6647 4.269 2.866 4.0135 3.615 2 15.3322 2 3.615 4.0135 4.023 3.403 2.783 -2.616 -1.25 -2.75 -1.75 -1.25 -1.75 -1.25 -1.75 -1.75 -1.25 -1.75 -1.25 -1.25 -1.75 -1.75 -1.25 -0.25 0.25 1.25 1.75 2.75 -2.1884 -0.7751 -0.7751 -2.225 -2.225 -0.7751 -0.7751 -2.225 -2.225 -0.7751 -0.7751 -2.225 -2.225 -0.63 -0.7751 -0.7751 -2.37 -1.56 -0.3577 0.3326 -0.06 -1.56 1.56 1.1674 1.8577 2.75 3.37 2.75 3 4 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 380 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000080020200008080100000808041200010000500004800008800388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]-2-oxiranyl]octanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(3<I>Z</I>)-3-[(2<I>Z</I>,5<I>Z</I>)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]octanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-[(3Z)-3-[(2Z,5Z)-octa-2,5-dienylidene]oxiran-2-yl]caprylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/b4-3-,10-7-,16-13- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AAJODOMQIUQTFG-XAICKWAHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.20384475 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H28O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC=CC=C1C(O1)CCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C\C/C=C\C=C/1\C(O1)CCCCCCCC(=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 2021.05.07 292.20384475 21 1 0 1 3 3 0 0 1 -1