57340250 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 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 19 20 21 21 22 22 22 22 23 24 24 24 4 5 11 14 11 5 6 25 8 26 7 27 28 9 29 30 10 31 11 32 33 12 34 13 35 15 36 37 38 39 16 40 17 41 18 42 43 20 44 20 21 45 46 47 23 48 23 24 49 50 51 52 53 54 1 1 1 1 2 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 2 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 6 25 3 1 5 1 4 8 26 3 1 8 5 31 10 34 12 2 1 12 10 35 13 36 15 2 1 15 13 40 16 41 17 2 1 18 17 44 20 47 19 2 1 21 19 48 23 51 22 2 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 14.6244 19.4545 18.5885 15.1244 14.1244 15.9904 16.8564 13.2583 17.7224 12.3923 18.5885 11.5263 10.6603 20.3205 9.7942 8.9282 8.0622 7.1962 5.4641 6.3301 4.5981 2.866 3.732 2 15.5628 13.6859 16.3889 15.5919 16.4579 17.2549 13.2583 18.121 17.3239 12.3923 11.5263 10.6603 20.0105 20.8574 20.6305 9.7942 8.9282 8.4607 7.6636 7.1962 5.0656 5.8626 6.3301 4.5981 3.2646 2.4675 3.732 1.69 1.4631 2.31 -0.926 0.44 -1.06 -0.06 -0.06 0.44 -0.06 0.44 0.44 -0.06 -0.06 0.44 -0.06 -0.06 0.44 -0.06 0.44 -0.06 -0.06 0.44 0.44 0.44 -0.06 -0.06 -0.4984 -0.4984 0.9149 0.9149 -0.5349 -0.5349 1.06 0.9149 0.9149 -0.68 1.06 -0.68 -0.5969 -0.37 0.4769 1.06 -0.68 0.9149 0.9149 -0.68 -0.5349 -0.5349 1.06 1.06 0.9149 0.9149 -0.68 0.4769 -0.37 -0.5969 3 3 4 5 6 8 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 483 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000001200000000000000000000000000000000000000001A00000000000814A08002020800000400880020D2080000000020000008080100000808041200210002100004C00008A00388EC2CC000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]-2-oxiranyl]butanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[3-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,8<I>E</I>,11<I>E</I>)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[3-[(1E,3E,5E,8E,11E)-tetradeca-1,3,5,8,11-pentaenyl]oxiran-2-yl]butyric acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h4-5,7-8,10-14,16,19-20H,3,6,9,15,17-18H2,1-2H3/b5-4+,8-7+,11-10+,13-12+,16-14+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HCMWNPDRQULADN-NKKDUHDESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.21949481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H30O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC=CCC=CC=CC=CC1C(O1)CCCC(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C/C/C=C/C/C=C/C=C/C=C/C1C(O1)CCCC(=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 2021.05.07 330.21949481 24 2 0 2 5 5 0 0 1 -1