11537064 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 22 4 5 23 55 23 5 6 24 7 25 8 26 27 9 28 29 10 30 11 31 12 32 13 33 14 34 35 16 36 37 19 38 39 17 18 40 41 20 42 20 43 44 21 45 46 23 47 48 49 22 50 51 52 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 1 1 1 1 1 4 1 6 5 24 2 1 5 1 4 7 25 1 1 8 6 30 10 32 12 2 1 9 7 31 11 33 13 2 1 16 13 42 20 49 17 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 55 12.0263 19.4545 18.5885 12.5263 11.5263 13.3923 10.6603 14.2583 9.7942 15.1244 8.9282 15.9904 8.0622 16.8564 4.5981 7.1962 5.4641 3.732 17.7224 6.3301 2.866 2 18.5885 12.9647 11.0879 13.7908 12.9938 11.0588 10.2617 14.2583 9.7942 15.1244 8.9282 15.5919 16.3889 7.6636 8.4607 17.2549 16.4579 4.1996 4.9966 7.1962 5.8626 5.0656 4.1306 3.3335 17.3239 18.121 6.3301 2.4675 3.2646 2.31 1.4631 1.69 19.9914 -1.183 -0.317 1.183 -0.317 -0.317 0.183 0.183 -0.317 -0.317 0.183 0.183 -0.317 -0.317 0.183 -0.317 0.183 0.183 0.183 -0.317 -0.317 -0.317 0.183 0.183 -0.7554 -0.7554 0.658 0.658 0.658 0.658 -0.937 -0.937 0.803 0.803 -0.7919 -0.7919 -0.7919 -0.7919 0.658 0.658 -0.7919 -0.7919 0.803 0.658 0.658 0.658 0.658 -0.7919 -0.7919 -0.937 -0.7919 -0.7919 0.7199 0.493 -0.3539 -0.007 6 6 4 5 6 7 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 00000371F0783000000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010002400004C0000800038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]-2-oxiranyl]-5-heptenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-7-[(2<I>S</I>,3<I>R</I>)-3-[(2<I>E</I>,5<I>E</I>)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-7-[(2S,3R)-3-[(2E,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6+,12-9+,13-10+/t18-,19+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DBWQSCSXHFNTMO-DWCISJCFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.23514488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCC1C(O1)CC=CCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C/C/C=C/C[C@@H]1[C@@H](O1)C/C=C/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 2021.05.07 320.23514488 23 2 2 0 3 3 0 0 1 -1