70982901 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 16 16 16 17 17 17 8 15 15 18 36 18 6 8 19 20 16 21 22 10 12 13 23 24 11 14 15 17 25 26 12 18 27 14 28 29 30 31 32 33 34 35 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 5.4641 6.3301 8.9282 7.1962 3.732 2.866 8.9282 4.5981 7.1962 9.7942 8.0622 8.9282 8.0622 7.1962 6.3301 2 9.7942 8.0622 3.3335 4.1306 3.2646 2.4675 4.9966 4.1996 10.4048 10.0063 9.4651 8.0622 6.6592 1.69 1.4631 2.31 9.1742 9.7942 10.4142 8.9282 -0.06 1.44 1.94 1.94 -0.06 0.44 -1.06 0.44 -0.06 -1.56 0.44 -0.06 -1.56 -1.06 0.44 -0.06 -2.56 1.44 -0.5349 -0.5349 0.9149 0.9149 0.9149 0.9149 -1.6677 -0.9774 0.25 -2.18 -1.37 0.4769 -0.37 -0.5969 -2.56 -3.18 -2.56 2.56 8 8 8 8 8 8 7 7 9 9 11 13 12 13 11 14 12 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 288 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C00A09802320880000600880220D208000200002400000888010008C808263280351882710024C00108B987CBC8F08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butoxycarbonyl-5-ethyl-benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[butoxy(oxo)methyl]-5-ethylbenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butoxycarbonyl-5-ethylbenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butoxycarbonyl-5-ethylbenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butoxycarbonyl-5-ethyl-benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-butoxycarbonyl-5-ethyl-benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H18O4/c1-3-5-8-18-14(17)11-7-6-10(4-2)9-12(11)13(15)16/h6-7,9H,3-5,8H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VBRLZYZDJIETRU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.12050905 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H18O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.29 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC(=O)C1=C(C=C(C=C1)CC)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC(=O)C1=C(C=C(C=C1)CC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.12050905 18 0 0 0 0 0 0 0 1 -1