53446432 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 8 8 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 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 12 12 12 10 10 4 6 8 10 5 13 14 7 9 15 11 16 17 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 3 4 6 8 10 3 1 5 4 7 9 15 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 5.4641 4.5981 3.732 2.866 2.866 3.232 2 4.232 3.732 4.5981 2.232 2 2.654 2.2554 2.866 3.8147 3.1244 1.788 1.3894 3.6951 4.542 4.769 3.422 4.269 4.042 2.232 1.612 2.232 1.38 2 2.62 0.75 2.25 0.75 0.25 -0.75 1.616 -1.25 -0.116 -1.25 1.25 1.616 -2.25 0.8326 0.1423 -1.37 1.8281 2.2266 -0.6674 -1.3577 -0.426 -0.653 0.194 -1.7869 -1.56 -0.7131 2.236 1.616 0.996 -2.25 -2.87 -2.25 3 3 3 5 8 9 -1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 148 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,4-dimethyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,4-dimethylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,4-dimethylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,4-dimethylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,4-dimethyl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2,4-dimethyl-hexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H20O2/c1-5-8(3)7-10(4,6-2)9(11)12/h8H,5-7H2,1-4H3,(H,11,12)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZBLXSGOBZUKXBT-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 171.138504845 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H19O2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 171.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)CC(C)(CC)C(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)CC(C)(CC)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 40.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 171.138504845 12 2 0 2 0 0 0 0 1 -1