56935877 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 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 19 19 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 5 6 8 37 18 58 18 6 7 25 8 26 9 27 28 11 29 10 30 31 12 32 33 14 34 13 35 36 15 38 39 16 40 18 41 42 17 43 44 21 45 20 21 46 47 22 48 49 50 23 51 52 24 53 54 55 56 57 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 6 7 25 1 1 6 1 8 5 26 2 1 8 2 11 6 29 2 1 11 8 34 14 16 40 1 1 17 16 45 21 19 50 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 56 57 58 6.501 5.135 13.9292 13.0632 7.001 6.001 7.8671 5.135 8.7331 9.5991 4.269 10.4651 11.3312 3.403 12.1972 3.403 2.5369 13.0632 3.403 3.403 2.5369 4.269 4.269 5.135 7.4394 5.5626 8.2656 7.4685 5.672 8.3346 9.1316 9.9976 9.2006 4.269 10.0666 10.8637 4.5981 11.7297 10.9326 2.866 11.7987 12.5957 4.0135 3.615 2 3.615 4.0135 3.1909 2.7924 2 4.481 4.8796 4.0569 3.6584 5.445 5.672 4.825 14.4662 -3.683 -1.317 -2.817 -1.317 -2.817 -2.817 -2.317 -2.317 -2.817 -2.317 -2.817 -2.817 -2.317 -2.317 -2.817 -1.317 -0.817 -2.317 0.683 1.683 0.183 2.183 3.183 3.683 -3.2554 -3.2554 -1.842 -1.842 -2.007 -3.2919 -3.2919 -1.842 -1.842 -3.437 -3.2919 -3.2919 -1.007 -1.842 -1.842 -2.627 -3.2919 -3.2919 -1.4246 -0.7344 -1.127 0.1004 0.7907 2.2656 1.5754 0.493 1.6004 2.2907 3.7656 3.0753 3.1461 3.993 4.22 -2.507 5 5 6 5 6 8 7 1 2 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801141200010002500005C0000B100388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(2R,3S)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]heptanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(2R,3S)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]-2-oxiranyl]heptanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(2<I>R</I>,3<I>S</I>)-3-[(1<I>S</I>,2<I>Z</I>,5<I>Z</I>)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]heptanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(2R,3S)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]heptanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(2R,3S)-3-[(1S,2Z,5Z)-1-oxidanylundeca-2,5-dienyl]oxiran-2-yl]heptanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(2R,3S)-3-[(1S,2Z,5Z)-1-hydroxyundeca-2,5-dienyl]oxiran-2-yl]enanthic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20)15-12-9-10-13-16-19(22)23/h6-7,11,14,17-18,20-21H,2-5,8-10,12-13,15-16H2,1H3,(H,22,23)/b7-6-,14-11-/t17-,18+,20-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OSJHGFZWDLQFAS-GPTLMNHHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.24570956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CC(C1C(O1)CCCCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\[C@@H]([C@H]1[C@H](O1)CCCCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.24570956 24 3 3 0 2 2 0 0 1 -1