70611089 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 11 8 8 8 6 6 6 6 6 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 1 1 1 1 1 1 1 1 3 -1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 20 20 20 21 21 21 22 22 22 3 18 20 19 19 6 7 11 23 8 24 25 9 26 27 10 28 29 10 30 31 32 33 12 13 15 34 16 35 15 16 17 36 37 18 19 38 39 40 21 41 42 22 43 44 45 46 47 7 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 14 18 19 38 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 6.3301 3.732 5.4641 6.3301 4.5981 3.732 5.4641 3.732 5.4641 4.5981 4.5981 3.732 5.4641 4.5981 3.732 5.4641 4.5981 3.732 5.4641 2.866 2.866 2 5.135 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 4.1996 4.9966 3.1951 6.001 3.1951 6.001 4.5981 3.1215 3.52 2.2554 2.654 3.4766 3.0781 2.31 1.4631 1.69 3.25 2.75 2.75 1.25 -2.75 -3.25 -3.25 -4.25 -4.25 -4.75 -1.75 -1.25 -1.25 0.25 -0.25 -0.25 1.25 1.75 1.75 3.25 4.25 4.75 -2.44 -2.6674 -3.3577 -3.3577 -2.6674 -4.1423 -4.8326 -4.8326 -4.1423 -5.225 -5.225 -1.56 -1.56 0.06 0.06 1.87 1.8577 1.1674 3.3577 2.6674 4.1423 4.8326 5.2869 5.06 4.2131 8 8 8 8 8 8 3 11 11 12 13 14 14 17 12 13 15 16 15 16 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 308 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783020000000000000000000000000000000000000306000000000000000010000001A00000000000D00A09802320880000400880220D2080002000020000008880100008808203680151082200025E00108880788C8E08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-cyclohexylphenyl)-3-propoxy-propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-cyclohexylphenyl)-3-propoxypropanoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-cyclohexylphenyl)-3-propoxypropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-cyclohexylphenyl)-3-propoxypropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-cyclohexylphenyl)-3-propoxy-propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-(4-cyclohexylphenyl)-3-propoxy-propionate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H26O3.Na/c1-2-12-21-13-17(18(19)20)16-10-8-15(9-11-16)14-6-4-3-5-7-14;/h8-11,14,17H,2-7,12-13H2,1H3,(H,19,20);/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JZFNOXKUOIJNOY-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.17013894 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H25NaO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOCC(C1=CC=C(C=C1)C2CCCCC2)C(=O)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOCC(C1=CC=C(C=C1)C2CCCCC2)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.17013894 22 1 0 1 0 0 0 0 2 -1