59055560 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 8 8 8 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 14 15 15 15 16 17 17 18 19 19 19 13 42 13 15 43 5 6 20 21 9 22 23 11 24 25 8 10 26 27 12 28 29 10 30 31 14 32 33 13 34 35 16 17 19 36 18 18 37 38 39 40 41 1 1 2 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 3 1 1 1 1 2 1 1 1 1 1 15 3 17 19 36 3 1 9 5 30 10 7 31 1 1 17 15 37 18 38 16 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 13.7953 14.6613 2.5369 9.4651 10.3312 8.5991 12.0632 12.9292 11.1972 12.0632 7.7331 12.9292 13.7953 6.8671 3.403 6.001 4.269 5.135 3.403 9.8637 9.0666 9.9326 10.7297 8.2006 8.9976 11.4526 11.8512 13.5398 13.1413 11.1972 12.6002 8.1316 7.3346 12.3187 12.7172 3.403 4.269 5.135 2.783 3.403 4.023 14.3322 2 -2.405 -0.905 1.095 2.095 1.595 1.595 0.595 0.095 2.095 1.595 2.095 -0.905 -1.405 1.595 0.595 1.095 1.095 0.595 -0.405 2.57 2.57 1.12 1.12 1.12 1.12 0.7027 0.0124 -0.0127 0.6776 2.715 1.905 2.57 2.57 -0.7973 -1.4876 1.215 1.715 -0.025 -0.405 -1.025 -0.405 -2.715 0.785 3 15 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 355 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200C81020D208080000002000000808010000080014120001000050000480000810038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,13E)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,13E)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,13<I>E</I>)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,13E)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,13E)-15-oxidanylhexadeca-5,13-dien-11-ynoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,13E)-15-hydroxyhexadeca-5,13-dien-11-ynoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H24O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h6,8,11,13,15,17H,2-5,10,12,14H2,1H3,(H,18,19)/b8-6-,13-11+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KDOWFSVISAQLFE-OWEOKAMTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.17254462 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H24O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 264.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=CC#CCCCCC=CCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(/C=C/C#CCCCC/C=C\CCCC(=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 2021.05.07 264.17254462 19 1 0 1 2 2 0 0 1 -1