70563337 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 8 8 8 8 8 8 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 2 2 3 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 16 16 16 17 18 19 19 19 20 20 20 21 21 21 23 23 23 11 21 15 41 11 15 22 45 22 8 9 11 15 12 13 16 24 25 14 17 18 17 26 18 27 19 28 29 30 31 32 33 34 20 35 36 22 37 38 23 39 40 42 43 44 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 11 15 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 5.4641 6.0981 3.732 6.0981 2.866 2 4.5981 4.5981 3.5981 4.5981 4.5981 3.732 5.4641 4.5981 5.5981 3.0981 3.732 5.4641 3.732 3.732 5.4641 2.866 6.3301 3.0155 3.7057 3.1951 6.001 4.8101 5.2087 3.635 2.7881 2.5611 3.1951 6.001 3.52 3.1215 3.9441 4.3426 5.252 4.8535 6.7181 6.6401 6.8671 6.0201 2.3291 3.655 3.021 3.655 1.289 -4.845 -3.345 2.155 1.155 2.155 -0.845 3.155 0.655 0.655 -1.845 2.155 3.021 -0.345 -0.345 -2.345 -3.345 4.655 -3.845 5.155 1.943 1.5444 0.965 0.965 -2.4276 -1.7373 3.331 3.558 2.711 -0.655 -0.655 -1.7624 -2.4527 -3.9276 -3.2373 5.2376 4.5473 3.021 4.6181 5.465 5.6919 -5.155 3 8 8 8 8 8 8 7 8 8 10 10 12 13 9 12 13 17 18 17 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000000000000000000000300000000000000000010000001A00000800000E00A09802320880000600880220D2080002000020000008880100008808203688151082600025E00108880788C8F08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-carboxypropyl)phenyl]-2-ethoxycarbonyl-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-carboxypropyl)phenyl]-2-ethoxycarbonylbutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-carboxypropyl)phenyl]-2-ethoxycarbonylbutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-carboxypropyl)phenyl]-2-ethoxycarbonylbutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxycarbonyl-2-[4-(4-oxidanyl-4-oxidanylidene-butyl)phenyl]butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-carbethoxy-2-[4-(3-carboxypropyl)phenyl]butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22O6/c1-3-17(15(20)21,16(22)23-4-2)13-10-8-12(9-11-13)6-5-7-14(18)19/h8-11H,3-7H2,1-2H3,(H,18,19)(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XUVUCUTZDLSSMY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=CC=C(C=C1)CCCC(=O)O)(C(=O)O)C(=O)OCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1=CC=C(C=C1)CCCC(=O)O)(C(=O)O)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.14163842 23 1 0 1 0 0 0 0 1 -1