11067683 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 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 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 5 6 7 32 24 56 24 6 7 25 8 26 10 27 9 28 29 11 30 12 31 13 33 15 34 14 35 36 16 37 38 18 39 40 17 41 42 19 43 44 20 45 46 47 48 21 49 22 50 51 23 52 53 24 54 55 1 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 7 6 25 2 1 6 1 8 5 26 2 1 7 2 5 10 27 1 1 9 8 30 11 13 33 1 1 10 7 31 12 15 34 1 1 18 15 45 20 21 49 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 6.501 5.135 5.135 3.403 6.001 7.001 5.135 7.8671 8.7331 4.269 9.5991 3.403 9.5991 10.4651 3.403 10.4651 11.3312 2.5369 11.3312 2.5369 3.403 3.403 4.269 4.269 5.5626 7.4394 5.672 8.2656 7.4685 8.7331 4.269 4.5981 10.136 2.866 9.3871 8.9885 10.6772 11.0757 4.0135 3.615 10.2531 9.8546 11.5432 11.9417 2 11.9512 11.3312 10.7112 2 3.615 4.0135 3.1909 2.7924 4.481 4.8796 5.135 -3.993 -1.627 3.373 3.373 -3.127 -3.127 -2.627 -2.627 -3.127 -3.127 -2.627 -2.627 -1.627 -1.127 -1.627 -0.127 0.373 -1.127 1.373 -0.127 0.373 1.373 1.873 2.873 -3.5654 -3.5654 -2.317 -2.152 -2.152 -3.747 -3.747 -1.317 -2.937 -2.937 -1.0444 -1.7346 -1.7096 -1.0193 -1.7346 -1.0444 0.4556 -0.2346 -0.2096 0.4807 -1.437 1.373 1.993 1.373 0.183 -0.2096 0.4807 1.9556 1.2654 1.2904 1.9807 3.993 5 6 5 5 6 7 1 8 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 425 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801141200010002500005C0000B10038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]-2-oxiranyl]deca-5,8-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,8<I>Z</I>,10<I>R</I>)-10-hydroxy-10-[(2<I>S</I>,3<I>S</I>)-3-[(<I>Z</I>)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10R)-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]-10-oxidanyl-deca-5,8-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10R)-10-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DWNBPRRXEVJMPO-OANGEUSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC1C(O1)C(C=CCC=CCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C[C@H]1[C@@H](O1)[C@@H](/C=C\C/C=C\CCCC(=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 2021.05.07 336.23005950 24 3 3 0 3 3 0 0 1 -1