44256490 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 8 8 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 44 2 45 2 46 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 47 17 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 44 45 46 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 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 2.5369 3.403 9.4651 10.3312 8.5991 11.1972 7.7331 12.0632 6.8671 12.9292 6.001 13.7953 5.135 14.6613 4.269 15.5273 3.403 9.8637 9.0666 9.9326 10.7297 8.2006 8.9976 11.5957 10.7987 8.1316 7.3346 11.6647 12.4617 6.4685 7.2656 13.3278 12.5307 6.3996 5.6025 13.3967 14.1938 4.7365 5.5335 15.0598 14.2628 4.6675 3.8705 16.0643 15.8373 15.2173 2 0.7315 -0.7685 0.7315 0.2315 0.2315 0.7315 0.7315 0.2315 0.2315 0.7315 0.7315 0.2315 0.2315 0.7315 0.7315 0.2315 0.2315 1.2065 1.2065 -0.2434 -0.2434 -0.2434 -0.2434 1.2065 1.2065 1.2065 1.2065 -0.2434 -0.2434 -0.2434 -0.2434 1.2065 1.2065 1.2065 1.2065 -0.2434 -0.2434 -0.2434 -0.2434 1.2065 1.2065 1.2065 1.2065 -0.0785 0.7685 -0.3054 0.4215 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 166 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 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 15,15,15-trideuteriopentadecanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 15,15,15-trideuteriopentadecanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 15,15,15-trideuteriopentadecanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 15,15,15-trideuteriopentadecanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 15,15,15-trideuteriopentadecanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 15,15,15-trideuteriopentadecanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/i1D3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WQEPLUUGTLDZJY-FIBGUPNXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.243410433 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H30O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.42 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C([2H])([2H])CCCCCCCCCCCCCC(=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 2021.05.07 245.243410433 17 0 0 0 0 0 0 3 1 -1