42607307 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 24 2 25 2 34 2 37 2 43 2 44 2 51 2 52 2 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 18 19 19 19 20 20 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 10 28 29 9 30 31 11 32 33 12 34 13 35 36 14 37 38 39 40 15 41 42 16 43 17 44 20 45 46 19 21 47 48 22 49 50 21 51 52 23 53 54 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 10 7 34 12 14 37 1 1 15 14 43 16 17 44 1 1 20 17 51 21 18 52 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 50 51 52 53 54 55 6.501 8.5991 7.7331 7.001 6.001 7.8671 5.135 8.7331 9.5991 4.269 10.4651 3.403 11.3312 3.403 2.5369 2.5369 3.403 5.135 6.001 3.403 4.269 6.8671 7.7331 7.6021 5.4 8.2656 7.4685 5.5335 4.7365 8.3346 9.1316 9.9976 9.2006 4.269 10.0666 10.8637 2.866 11.6412 11.8681 11.0212 4.0135 3.615 2 2 3.615 4.0135 4.7365 5.5335 6.3996 5.6025 2.866 4.269 6.4685 7.2656 9.136 -3.433 1.933 3.433 -2.567 -2.567 -2.067 -2.067 -2.567 -2.067 -2.567 -2.567 -2.067 -2.067 -1.067 -0.567 0.433 0.933 1.933 2.433 1.933 2.433 1.933 2.433 -3.168 -3.168 -1.592 -1.592 -1.592 -1.592 -3.0419 -3.0419 -1.592 -1.592 -3.187 -3.0419 -3.0419 -2.377 -2.6039 -1.757 -1.53 -1.1746 -0.4844 -0.877 0.743 0.3504 1.0407 1.4581 1.4581 2.908 2.908 2.243 3.053 1.4581 1.4581 2.243 3 3 4 5 24 25 0 Compound Canonicalized 5 2010.01.29 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 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C00008000388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z)-5,6,8,9,11,12-hexadeuterio-13-(2,3-dideuterio-3-pentyl-oxiran-2-yl)trideca-5,8,11-trienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z)-5,6,8,9,11,12-hexadeuterio-13-(2,3-dideuterio-3-pentyl-2-oxiranyl)trideca-5,8,11-trienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>)-5,6,8,9,11,12-hexadeuterio-13-(2,3-dideuterio-3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z)-5,6,8,9,11,12-hexadeuterio-13-(2,3-dideuterio-3-pentyloxiran-2-yl)trideca-5,8,11-trienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z)-5,6,8,9,11,12-hexadeuterio-13-(2,3-dideuterio-3-pentyl-oxiran-2-yl)trideca-5,8,11-trienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z)-13-(3-amyl-2,3-dideuterio-oxiran-2-yl)-5,6,8,9,11,12-hexadeuterio-trideca-5,8,11-trienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/b6-4-,9-7-,13-10-/i4D,6D,7D,9D,10D,13D,18D,19D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JBSCUHKPLGKXKH-DSPKLGAASA-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 2021.05.07 328.28535885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]/C(=C(\[2H])/C/C(=C(/[2H])\C/C(=C(/[2H])\CC1(C(O1)([2H])CCCCC)[2H])/[2H])/[2H])/CCCC(=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 2021.05.07 328.28535885 23 2 0 2 3 3 0 8 1 -1