57369968 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 8 8 8 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 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 24 24 24 4 5 23 24 23 5 6 25 7 26 8 27 28 10 29 30 9 31 32 11 33 34 12 35 13 36 37 14 38 39 40 41 15 42 43 16 44 17 45 20 46 47 19 21 50 51 22 48 49 21 52 53 23 54 55 56 57 58 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 1 1 1 4 1 5 6 25 1 1 5 1 7 4 26 2 1 10 7 35 12 14 38 3 1 15 14 44 16 17 45 3 1 20 17 52 21 18 53 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 15.4904 2.866 3.732 15.9904 14.9904 16.8564 14.1244 17.7224 18.5885 13.2583 19.4545 12.3923 20.3205 11.5263 10.6603 9.7942 8.9282 6.3301 5.4641 8.0622 7.1962 4.5981 3.732 2 16.4288 14.552 17.2549 16.4579 14.5229 13.7258 17.3239 18.121 18.987 18.1899 13.2583 19.056 19.853 12.3923 20.6305 20.8574 20.0105 11.1278 11.9248 10.6603 9.7942 9.3267 8.5297 5.8626 5.0656 5.9316 6.7287 8.0622 7.1962 4.1996 4.9966 2.31 1.4631 1.69 -1.183 -0.317 1.183 -0.317 -0.317 0.183 0.183 -0.317 0.183 -0.317 -0.317 0.183 0.183 -0.317 0.183 -0.317 0.183 -0.317 0.183 -0.317 0.183 -0.317 0.183 0.183 -0.7554 -0.7554 0.658 0.658 0.658 0.658 -0.7919 -0.7919 0.658 0.658 -0.937 -0.7919 -0.7919 0.803 -0.3539 0.493 0.7199 -0.7919 -0.7919 0.803 -0.937 0.658 0.658 0.658 0.658 -0.7919 -0.7919 -0.937 0.803 -0.7919 -0.7919 0.7199 0.493 -0.3539 5 5 1 1 1 4 5 10 15 20 6 7 12 16 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 409 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000000000814A08002020800000400880020D2080000000020000008080100000800001200010002000004C00008000388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 13-[(2S,3R)-3-pentyl-2-oxiranyl]trideca-5,8,11-trienoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 13-[(2<I>S</I>,3<I>R</I>)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 13-[(2S,3R)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 13-[(2S,3R)-3-amyloxiran-2-yl]trideca-5,8,11-trienoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H34O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3/t19-,20+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MQCWCUDQEBWUAM-UXHICEINSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.25079494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H34O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H]1[C@@H](O1)CC=CCC=CCC=CCCCC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 38.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.25079494 24 2 2 0 3 0 3 0 1 -1