53778499 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 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 22 4 5 23 53 23 5 6 24 7 25 8 26 27 9 28 10 29 13 30 11 31 12 32 33 17 34 35 19 36 15 16 37 38 18 39 40 20 41 42 23 43 44 22 45 46 21 47 21 48 49 50 51 52 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 2 1 1 1 1 1 4 1 5 6 24 3 1 5 1 4 7 25 3 1 7 5 28 9 13 30 3 1 8 6 29 10 11 31 3 1 13 9 36 19 21 47 3 1 20 16 48 21 19 49 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 9.9651 2.5369 3.403 9.4651 10.4651 8.5991 11.3312 7.7331 12.1972 6.8671 6.001 5.135 13.0632 17.3933 18.2594 16.5273 4.269 19.1254 13.9292 15.6613 14.7953 19.9914 3.403 9.0267 10.9035 8.9976 8.2006 11.3312 7.7331 12.1972 6.8671 5.6025 6.3996 5.5335 4.7365 13.0632 16.9948 17.7919 18.6579 17.8608 16.9258 16.1288 3.8705 4.6675 18.7269 19.5239 13.9292 15.6613 14.7953 20.3014 20.5284 19.6814 2 -1.183 -0.317 1.183 -0.317 -0.317 0.183 0.183 -0.317 -0.317 0.183 -0.317 0.183 0.183 -0.317 0.183 0.183 -0.317 -0.317 -0.317 -0.317 0.183 0.183 0.183 -0.7554 -0.7554 0.658 0.658 0.803 -0.937 -0.937 0.803 -0.7919 -0.7919 0.658 0.658 0.803 -0.7919 -0.7919 0.658 0.658 0.658 0.658 -0.7919 -0.7919 -0.7919 -0.7919 -0.937 -0.937 0.803 -0.3539 0.493 0.7199 -0.007 3 3 1 1 1 1 4 5 7 8 13 20 6 7 9 10 19 21 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 432 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000808041200210002500004C00008A0038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(3-undeca-1,3,5-trienyloxiran-2-yl)hept-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(3-undeca-1,3,5-trienyl-2-oxiranyl)-5-heptenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(3-undeca-1,3,5-trienyloxiran-2-yl)hept-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(3-undeca-1,3,5-trienyloxiran-2-yl)hept-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(3-undeca-1,3,5-trienyloxiran-2-yl)hept-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(3-undeca-1,3,5-trienyloxiran-2-yl)hept-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-10,12-13,15,18-19H,2-5,11,14,16-17H2,1H3,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DTNVVKRUVLVOIL-UHFFFAOYSA-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 2021.05.07 318.21949481 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H30O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CC=CC=CC1C(O1)CC=CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CC=CC=CC1C(O1)CC=CCCCC(=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 2021.05.07 318.21949481 23 2 0 2 4 0 4 0 1 -1