6950721 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 10 10 10 11 11 4 6 7 8 5 12 13 9 10 14 15 16 17 18 19 20 21 22 23 11 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 4 10 9 14 2 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 2.866 3.732 4.5981 2 2.366 3.366 5.4641 4.5981 6.3301 4.1306 3.3335 5.135 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.8626 5.0656 3.9781 4.5981 5.2181 0.567 -0.933 0.067 0.567 0.067 -0.433 0.933 -0.799 0.567 -0.933 0.067 1.0419 1.0419 -0.243 0.1039 -0.743 -0.9699 1.243 1.47 0.623 -1.109 -1.336 -0.489 1.0419 1.0419 -0.933 -1.553 -0.933 6 5 10 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 128 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000F008080000208000000000800009008000000000000000000010000000000120000000000000400000000018848100F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3,5,5-trimethylhexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3,5,5-trimethylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>R</I>)-3,5,5-trimethylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3,5,5-trimethylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3,5,5-trimethylhexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R)-3,5,5-trimethylhexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)/p-1/t7-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OILUAKBAMVLXGF-ZETCQYMHSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 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 CC(CC(=O)[O-])CC(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CC(=O)[O-])CC(C)(C)C 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 1 0 0 0 0 0 1 -1