22595547 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 9 9 9 11 11 11 10 10 4 5 12 13 6 14 15 7 10 16 8 9 17 11 18 19 20 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 5 3 7 10 16 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 4.5981 3.732 5.4641 2.866 5.4641 2 2.866 6.3301 4.5981 4.9966 4.1996 3.3335 4.1306 5.4641 2.866 5.6762 6.0747 1.69 1.4631 2.31 3.486 2.866 2.246 4.2881 4.0611 4.9081 0 1.5 0.5 -0 0 0.5 -1 -0 1.5 0.5 -1.5 0.9749 0.9749 -0.4749 -0.4749 0.62 -0.12 -1.5826 -0.8923 0.5369 -0.31 -0.5369 1.5 2.12 1.5 -0.9631 -1.81 -2.0369 3 5 7 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 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 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000D0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8500E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-5-methyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-5-methylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-5-methylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-5-methylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-5-methyl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethyl-5-methyl-hexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H18O2/c1-4-8(9(10)11)6-5-7(2)3/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MAQIPNRKAZZHBJ-UHFFFAOYSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 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 CCC(CCC(C)C)C(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CCC(C)C)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