71294930 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 15 5 24 9 26 14 15 14 6 7 16 9 17 18 8 10 11 14 19 20 12 21 13 22 13 23 25 27 28 29 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 6 7 16 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 4.5981 7.1962 2.866 3.732 5.4641 6.3301 5.4641 4.5981 6.3301 6.3301 4.5981 6.3301 5.4641 3.732 2 5.4641 6.5422 6.9407 6.1181 5.7196 6.8671 4.0611 6.8671 4.5981 5.4641 7.1962 2.31 1.4631 1.69 0.69 2.19 -1.31 0.19 0.19 0.69 -0.81 -1.31 1.69 -1.31 -2.31 -2.31 -2.81 -0.81 -0.81 0.81 0.1074 0.7977 2.2726 1.5823 -1 -2.62 -2.62 1.31 -3.43 2.81 -0.2731 -0.5 -1.3469 3 8 8 8 8 8 8 5 7 7 8 10 11 12 1 8 10 11 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 205 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320880000600880220D208000200002400000888010008C808363280351880710025C00108B987CAC8B08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 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 methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(1,3-dihydroxypropyl)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(1,3-dihydroxypropyl)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 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 methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H14O4/c1-15-11(14)9-5-3-2-4-8(9)10(13)6-7-12/h2-5,10,12-13H,6-7H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ARYLOMZDYVRVFP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 210.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1=CC=CC=C1C(CCO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=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 2021.05.07 210.08920892 15 1 0 1 0 0 0 0 1 -1