57998877 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 10 42 10 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 13 31 32 12 14 33 34 15 35 36 16 17 37 38 39 40 41 18 18 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 3 1 1 1 1 1 1 1 3 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 2.5369 3.403 6.8671 6.001 7.7331 5.135 8.5991 4.269 9.4651 3.403 14.6613 15.5273 10.3312 13.7953 16.3933 11.1972 12.9292 12.0632 6.4685 7.2656 6.3996 5.6025 8.1316 7.3346 4.7365 5.5335 8.2006 8.9976 4.6675 3.8705 9.8637 9.0666 15.0598 14.2628 15.1288 15.9258 13.3967 14.1938 16.7033 16.9303 16.0833 2 1.25 -0.25 0.75 1.25 1.25 0.75 0.75 1.25 1.25 0.75 -0.75 -1.25 0.75 -1.25 -0.75 0.25 -0.75 -0.25 0.2751 0.2751 1.725 1.725 1.725 1.725 0.2751 0.2751 0.2751 0.2751 1.725 1.725 1.725 1.725 -0.2751 -0.2751 -1.725 -1.725 -1.725 -1.725 -1.2869 -0.44 -0.2131 0.94 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 342 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 10 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 hexadeca-9,11-diynoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadeca-9,11-diynoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadeca-9,11-diynoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadeca-9,11-diynoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadeca-9,11-diynoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 hexadeca-9,11-diynoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-4,9-15H2,1H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GRAJAFXSWNQWOM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.177630004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H24O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 248.36 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC#CC#CCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC#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 2021.05.07 248.177630004 18 0 0 0 0 0 0 0 1 -1