57998873 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 19 20 17 51 17 4 5 22 23 8 24 25 10 26 27 7 9 28 29 11 30 31 13 32 33 12 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 50 20 21 21 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 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 2.5369 3.403 6.8671 6.001 7.7331 16.3933 15.5273 5.135 17.2594 8.5991 14.6613 18.1254 4.269 9.4651 13.7953 18.9914 3.403 10.3312 12.9292 11.1972 12.0632 6.4685 7.2656 6.3996 5.6025 8.1316 7.3346 16.7919 15.9948 15.1288 15.9258 4.7365 5.5335 16.8608 17.6579 8.2006 8.9976 15.0598 14.2628 18.5239 17.7269 4.6675 3.8705 9.8637 9.0666 13.3967 14.1938 18.6814 19.5284 19.3014 2 1.25 -0.25 0.75 1.25 1.25 -0.75 -1.25 0.75 -1.25 0.75 -0.75 -0.75 1.25 1.25 -1.25 -1.25 0.75 0.75 -0.75 0.25 -0.25 0.2751 0.2751 1.725 1.725 1.725 1.725 -0.2751 -0.2751 -1.725 -1.725 0.2751 0.2751 -1.725 -1.725 0.2751 0.2751 -0.2751 -0.2751 -0.2751 -0.2751 1.725 1.725 1.725 1.725 -1.725 -1.725 -1.7869 -1.56 -0.7131 0.94 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 383 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020048100090080800000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 nonadeca-9,11-diynoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 nonadeca-9,11-diynoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 nonadeca-9,11-diynoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 nonadeca-9,11-diynoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 nonadeca-9,11-diynoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 nonadeca-9,11-diynoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-7,12-18H2,1H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SPSMUYUCBLMLOW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.224580195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H30O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC#CC#CCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC#CC#CCCCCCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.224580195 21 0 0 0 0 0 0 0 1 -1