70596395 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 32 33 11 8 8 6 6 6 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 2 -1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 2 16 16 5 6 7 17 8 9 18 10 11 19 20 21 22 23 24 25 26 27 13 28 14 29 13 14 15 30 31 16 32 33 7 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 5 6 7 17 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 32 33 2 2.866 2 3.732 4.5981 3.732 2.866 4.5981 5.4641 2.866 4.5981 3.732 2.866 4.5981 3.732 2.866 3.732 4.5981 3.176 2.3291 2.556 5.2181 4.5981 3.9781 5.1541 6.001 5.7741 2.3291 5.135 2.3291 5.135 3.9441 4.3426 -3.75 -3.25 -1.75 2.25 2.75 1.25 2.75 3.75 2.25 0.75 0.75 -0.75 -0.25 -0.25 -1.75 -2.25 2.87 2.13 3.2869 3.06 2.2131 3.75 4.37 3.75 1.7131 1.94 2.7869 1.06 1.06 -0.56 -0.56 -2.3326 -1.6423 3 8 8 8 8 8 8 4 6 6 10 11 12 12 7 10 11 13 14 13 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 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 00000371E0703020000000000000000000000000000000000000300000000000000000010000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[4-(1,2-dimethylpropyl)phenyl]acetate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[4-(3-methylbutan-2-yl)phenyl]acetate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[4-(3-methylbutan-2-yl)phenyl]acetate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[4-(3-methylbutan-2-yl)phenyl]acetate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[4-(3-methylbutan-2-yl)phenyl]ethanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[4-(1,2-dimethylpropyl)phenyl]acetate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H18O2.Na/c1-9(2)10(3)12-6-4-11(5-7-12)8-13(14)15;/h4-7,9-10H,8H2,1-3H3,(H,14,15);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WXDSMCLPEIISKS-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.11262406 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H17NaO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C)C1=CC=C(C=C1)CC(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C)C1=CC=C(C=C1)CC(=O)[O-].[Na+] 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 2021.05.07 228.11262406 16 1 0 1 0 0 0 0 2 -1