23623778 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 8 8 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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 9 9 4 5 7 9 6 12 13 10 14 15 8 16 17 18 19 20 11 21 22 23 24 25 26 27 28 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 3 4 5 7 9 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 7.1962 6.3301 5.4641 4.5981 4.9641 3.732 5.9641 2.866 6.3301 3.9641 2 4.1996 4.9966 5.5467 4.8564 4.1306 3.3335 5.4272 6.2741 6.501 2.4675 3.2646 3.9641 3.3441 3.9641 2.31 1.4631 1.69 -0.317 1.183 -0.317 -0.817 0.549 -0.317 -1.183 -0.817 0.183 0.549 -0.317 -1.2919 -1.2919 0.7611 1.1596 0.158 0.158 -1.493 -1.72 -0.873 -1.2919 -1.2919 1.169 0.549 -0.071 0.2199 -0.007 -0.8539 3 3 7 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 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 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000E0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-methyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-methylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-methylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-methylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-methyl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-2-methyl-hexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LYIMSMCQBKXQDK-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 157.122854781 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H17O2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 157.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C)(CC)C(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(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 2021.05.07 157.122854781 11 1 0 1 0 0 0 0 1 -1