70880760 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 6 7 7 7 8 8 8 9 9 10 10 10 12 13 13 14 14 15 15 16 5 11 12 31 12 32 11 6 7 17 10 18 19 20 21 22 9 11 13 12 14 23 24 25 26 15 27 16 28 16 29 30 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 4.5981 8.0622 6.3301 5.4641 3.732 2.866 3.732 6.3301 7.1962 2 5.4641 7.1962 6.3301 8.0622 7.1962 8.0622 3.732 2.4675 3.2646 4.352 3.732 3.112 2.31 1.4631 1.69 6.6592 5.7932 8.5991 7.1962 8.5991 8.0622 6.3301 -0.56 1.44 1.44 0.94 -0.06 -0.56 0.94 -0.56 -0.06 -0.06 -0.06 0.94 -1.56 -0.56 -2.06 -1.56 -0.68 -1.035 -1.035 0.94 1.56 0.94 0.4769 0.25 -0.5969 0.63 -1.87 -0.25 -2.68 -1.87 2.06 2.06 3 8 8 8 8 8 8 5 8 8 9 13 14 15 7 9 13 14 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 227 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 00000371E0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14B09803320880000600880220D208000200002400000888010008C808363280351882710024C00108B987CAC8A08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sec-butyl 2-(dihydroxymethyl)benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(dihydroxymethyl)benzoic acid butan-2-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-yl 2-(dihydroxymethyl)benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-yl 2-(dihydroxymethyl)benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butan-2-yl 2-[bis(oxidanyl)methyl]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(dihydroxymethyl)benzoic acid sec-butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O4/c1-3-8(2)16-12(15)10-7-5-4-6-9(10)11(13)14/h4-8,11,13-14H,3H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NLNGJSIOETYZKQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 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 CCC(C)OC(=O)C1=CC=CC=C1C(O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)OC(=O)C1=CC=CC=C1C(O)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