59098323 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 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 19 19 19 19 20 20 20 22 22 22 11 50 23 57 23 5 6 24 25 7 26 27 8 28 29 9 30 31 13 32 33 15 34 35 11 12 36 37 14 38 16 39 40 14 41 42 18 43 44 17 45 46 47 48 49 21 20 21 51 52 22 53 54 23 55 56 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 11 1 14 10 38 2 1 13 8 41 14 11 42 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 5.4641 14.1244 12.3923 8.0622 8.9282 8.0622 8.9282 7.1962 9.7942 4.5981 5.4641 3.732 7.1962 6.3301 9.7942 2.866 2 10.6603 12.3923 12.3923 11.5263 13.2583 13.2583 7.4516 7.8501 9.5388 9.1403 8.6728 8.2742 8.3176 8.7162 6.5856 6.9841 10.4048 10.0063 4.9966 4.1996 6.001 3.3335 4.1306 7.7331 6.3301 9.1836 9.5822 3.2646 2.4675 1.69 1.4631 2.31 4.9272 13.0029 12.6044 11.7817 12.1803 13.8689 13.4704 14.1244 3.75 -5.25 -5.25 2.25 1.75 3.25 0.75 3.75 0.25 5.25 4.75 4.75 4.75 5.25 -0.75 5.25 4.75 -1.25 -2.25 -3.25 -1.75 -3.75 -4.75 2.3577 1.6674 1.6423 2.3326 3.1423 3.8326 0.8577 0.1674 3.8577 3.1674 0.1423 0.8326 5.725 5.725 4.44 4.275 4.275 5.06 5.87 -0.6423 -1.3326 5.725 5.725 5.2869 4.44 4.2131 3.44 -2.3577 -1.6674 -3.1423 -3.8326 -3.8577 -3.1674 -5.87 6 11 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 373 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 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 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200C81020D208080000002000000808010000080014120001000050000480000810038880800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,16R)-16-hydroxyicos-14-en-5-ynoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,16R)-16-hydroxyeicos-14-en-5-ynoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>,16<I>R</I>)-16-hydroxyicos-14-en-5-ynoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,16R)-16-hydroxyicos-14-en-5-ynoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,16R)-16-oxidanylicos-14-en-5-ynoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,16R)-16-hydroxyeicos-14-en-5-ynoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H34O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h14,17,19,21H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/b17-14-/t19-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NFRWQXGERCXBBS-RBAUTDOXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.25079494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C=CCCCCCCCC#CCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC[C@H](/C=C\CCCCCCCC#CCCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.25079494 23 1 1 0 1 1 0 0 1 -1