60032799 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 7 8 5 10 13 9 14 15 16 17 18 19 20 21 22 23 24 11 25 26 12 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 5 10 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 2 2.866 4.5981 3.732 3.732 5.4641 5.0981 4.0981 2.866 2.866 2.866 2 3.732 3.9441 4.3426 5.7741 6.001 5.1541 4.5611 5.4081 5.635 4.635 3.7881 3.5611 2.654 2.2554 3.0781 3.4766 1.69 1.4631 2.31 0.75 2.25 1.25 0.75 -0.25 1.75 0.384 2.116 -0.75 1.25 -1.75 -2.25 1.37 -0.8326 -0.1423 1.2131 2.06 2.2869 0.074 -0.153 0.694 2.426 2.653 1.806 -0.1674 -0.8577 -2.3326 -1.6423 -1.7131 -2.56 -2.7869 3 4 5 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 139 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 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000F0080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8400F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butylhexanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butylhexanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-<I>tert</I>-butylhexanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butylhexanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butylhexanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-tert-butylhexanoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H20O2/c1-5-6-7-8(9(11)12)10(2,3)4/h8H,5-7H2,1-4H3,(H,11,12)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NBXCASFPBUZPGF-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 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 CCCCC(C(=O)[O-])C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(C(=O)[O-])C(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 2021.05.07 171.138504845 12 1 0 1 0 0 0 0 1 -1