59927800 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 10 10 10 11 11 11 12 12 4 5 7 8 6 9 13 10 14 15 11 16 17 18 19 20 21 22 23 12 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 4 3 6 9 13 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 7.1962 6.3301 3.732 4.5981 2.866 4.5981 3.232 4.232 5.4641 2 5.4641 6.3301 4.5981 2.4675 3.2646 4.386 3.9875 3.769 2.922 2.6951 3.6951 4.542 4.769 5.0656 5.8626 2.31 1.4631 1.69 5.7741 6.001 5.1541 -0.567 0.933 -0.567 -0.067 -1.067 0.933 0.299 -1.433 -0.567 -0.567 1.433 -0.067 -0.687 -1.5419 -1.5419 1.5156 0.8254 0.609 0.836 -0.011 -1.743 -1.97 -1.123 -1.0419 -1.0419 -0.0301 -0.257 -1.1039 0.8961 1.743 1.97 3 4 6 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 144 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 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000F008080000208000000000800009008000000000000000000010000000000120000000000000400000000018848000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethyl-4,4-dimethyl-hexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethyl-4,4-dimethylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethyl-4,4-dimethylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethyl-4,4-dimethylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethyl-4,4-dimethyl-hexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-ethyl-4,4-dimethyl-hexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H20O2/c1-5-8(7-9(11)12)10(3,4)6-2/h8H,5-7H2,1-4H3,(H,11,12)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VJWSIXMWFGMJEB-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 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(CC(=O)[O-])C(C)(C)CC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC(=O)[O-])C(C)(C)CC 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 1 0 1 0 0 0 0 1 -1