16760501 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 7 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 20 20 20 21 21 21 22 22 22 23 23 23 5 6 11 45 24 56 24 6 7 25 8 26 9 27 28 10 29 12 30 11 31 15 32 13 33 14 34 35 16 36 37 18 38 39 17 40 41 21 42 43 19 44 20 46 22 47 48 49 50 51 23 52 53 24 54 55 1 1 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 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 11 2 10 15 32 1 1 8 6 29 10 31 11 2 1 9 7 30 12 33 13 2 1 18 15 44 19 20 46 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 10.2942 7.1962 2.866 2 10.7942 9.7942 11.6603 8.9282 12.5263 8.0622 7.1962 13.3923 14.2583 15.1244 6.3301 15.9904 16.8564 5.4641 4.5981 4.5981 17.7224 3.732 3.732 2.866 11.2326 9.3558 12.0588 11.2617 8.9282 12.5263 8.0622 6.6592 13.3923 13.8598 14.6569 15.5229 14.7258 5.9316 6.7287 15.5919 16.3889 17.2549 16.4579 5.4641 6.6592 4.0611 4.8101 5.2087 17.4124 18.2594 18.0324 3.52 3.1215 3.9441 4.3426 2.3291 0.384 2.75 -2.75 -1.25 1.25 1.25 1.75 1.75 1.25 1.25 1.75 1.75 1.25 1.75 1.25 1.25 1.75 1.75 1.25 0.25 1.25 -0.25 -1.25 -1.75 0.8116 0.8116 2.225 2.225 2.37 0.63 0.63 2.06 2.37 0.7751 0.7751 2.225 2.225 0.7751 0.7751 0.7751 0.7751 2.225 2.225 2.37 3.06 1.56 -0.3326 0.3577 0.7131 0.94 1.7869 0.3326 -0.3577 -1.8326 -1.1423 -3.06 6 5 5 5 6 11 7 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 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C0000830038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9E)-8-hydroxy-10-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9E)-8-hydroxy-10-[(2S,3S)-3-[(E)-oct-2-enyl]-2-oxiranyl]deca-5,9-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,8<I>R</I>,9<I>E</I>)-8-hydroxy-10-[(2<I>S</I>,3<I>S</I>)-3-[(<I>E</I>)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9E)-8-hydroxy-10-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9E)-10-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]-8-oxidanyl-deca-5,9-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9E)-8-hydroxy-10-[(2S,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/b9-7-,10-6+,16-15+/t17-,18+,19+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGTUOBURCVMACZ-XNUKPIIXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 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=CC(CC=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=C/[C@@H](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