71294914 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 8 8 8 8 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 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 15 15 15 16 16 16 5 26 9 27 13 15 13 6 7 17 8 10 9 18 19 11 13 20 21 12 22 14 23 14 24 25 16 28 29 30 31 32 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 6 7 17 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 5.4641 8.0622 3.732 4.5981 6.3301 6.3301 7.1962 5.4641 7.1962 7.1962 5.4641 7.1962 4.5981 6.3301 2.866 2 5.7932 7.4082 7.8067 6.9841 6.5856 7.7331 4.9272 7.7331 6.3301 5.4641 8.0622 3.2646 2.4675 1.69 1.4631 2.31 0.69 2.19 -1.31 0.19 0.19 -0.81 0.69 -1.31 1.69 -1.31 -2.31 -2.31 -0.81 -2.81 -0.81 -1.31 -0.12 0.1074 0.7977 2.2726 1.5823 -1 -2.62 -2.62 -3.43 1.31 2.81 -0.3351 -0.3351 -0.7731 -1.62 -1.8469 3 8 8 8 8 8 8 5 6 6 8 10 11 12 1 8 10 11 12 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320880000600880220D208000200002400000888010008C808363280351882710025C00108B987CAC8B08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(1,3-dihydroxypropyl)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,3-dihydroxypropyl)benzoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(1,3-dihydroxypropyl)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(1,3-dihydroxypropyl)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-[1,3-bis(oxidanyl)propyl]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1,3-dihydroxypropyl)benzoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O4/c1-2-16-12(15)10-6-4-3-5-9(10)11(14)7-8-13/h3-6,11,13-14H,2,7-8H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DFOBUSCAEQLHDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.10485899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC=CC=C1C(CCO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC=CC=C1C(CCO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 224.10485899 16 1 0 1 0 0 0 0 1 -1