64662758 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 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 6 10 9 14 9 18 34 18 7 9 19 8 20 21 22 23 24 11 12 13 25 15 26 16 18 17 27 28 16 29 30 31 32 33 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 1 7 9 19 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 3.732 2.866 2 6.3301 4.5981 3.732 4.5981 4.5981 2.866 4.5981 4.5981 5.4641 5.4641 2 6.3301 6.3301 2 5.4641 4.269 5.2087 4.8101 3.9781 4.5981 5.2181 4.0611 5.4641 1.788 1.3894 6.8671 6.8671 1.38 2 2.62 6.3301 -0.06 -2.56 -1.06 3.44 3.44 -1.06 -1.56 -2.56 -1.56 0.44 1.44 -0.06 1.94 -3.06 0.44 1.44 -4.06 2.94 -0.75 -1.6677 -0.9774 -2.56 -3.18 -2.56 1.75 -0.68 -2.4774 -3.1677 0.13 1.75 -4.06 -4.68 -4.06 4.06 3 8 8 8 8 8 8 6 10 10 11 12 13 15 7 11 12 13 15 16 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 289 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E80000600880220D208020208002420000888014608C80D263284351E827920A4C0110AB987CAC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-ethoxycarbonylpropoxy)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-ethoxy-1-oxobutan-2-yl)oxybenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-ethoxy-1-oxobutan-2-yl)oxybenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-ethoxy-1-oxobutan-2-yl)oxybenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-ethoxy-1-oxidanylidene-butan-2-yl)oxybenzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-carbethoxypropoxy)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H16O5/c1-3-11(13(16)17-4-2)18-10-7-5-6-9(8-10)12(14)15/h5-8,11H,3-4H2,1-2H3,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XUBWTTHUSONTTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.09977361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H16O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(=O)OCC)OC1=CC=CC(=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(=O)OCC)OC1=CC=CC(=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.09977361 18 1 0 1 0 0 0 0 1 -1