70547444 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 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 2 -1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 14 14 14 15 15 16 16 16 2 13 13 5 9 13 17 7 8 10 11 12 10 18 11 19 20 21 22 23 24 14 15 25 26 27 16 28 29 30 31 7 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 4 5 9 13 17 3 1 12 6 14 15 16 28 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 4.5981 3.732 4.5981 2.866 2.866 2.866 2 3.732 2 2 3.732 2.866 3.732 3.732 2 2 2.866 1.4631 4.269 2.31 1.4631 1.69 1.4631 4.269 3.422 4.269 4.042 1.4631 1.38 2 2.62 3.75 3.25 1.75 1.75 0.75 -1.25 0.25 0.25 2.25 -0.75 -0.75 -2.25 2.25 -2.75 -2.75 -3.75 2.37 0.56 0.56 2.7869 2.56 1.7131 -1.06 -1.06 -3.2869 -3.06 -2.2131 -2.44 -3.75 -4.37 -3.75 3 8 8 8 8 8 8 1 4 5 5 6 6 7 8 12 9 7 8 10 11 10 11 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 253 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 00000371C0703020000000000000000000000000000000000000300000000000000000010000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[4-(1-methylprop-1-enyl)phenyl]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-but-2-en-2-ylphenyl)propanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-but-2-en-2-ylphenyl)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-but-2-en-2-ylphenyl)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-but-2-en-2-ylphenyl)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[4-(1-methylprop-1-enyl)phenyl]propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O2.Na/c1-4-9(2)11-5-7-12(8-6-11)10(3)13(14)15;/h4-8,10H,1-3H3,(H,14,15);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DQDRITLEBXQEOZ-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.09697400 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H15NaO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 226.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C1=CC=C(C=C1)C(C)C(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C(C)C1=CC=C(C=C1)C(C)C(=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 2021.05.07 226.09697400 16 1 0 1 1 0 1 0 2 -1