70200065 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 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 2 3 3 4 5 5 5 5 6 6 6 8 8 8 9 9 10 10 10 11 12 12 13 13 14 16 16 16 7 9 7 15 16 15 6 7 17 18 8 19 20 21 22 23 11 12 11 13 15 24 14 25 14 26 27 28 29 30 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 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 3.732 4.5981 6.3301 4.5981 2.866 2.866 3.732 2 4.5981 5.4641 4.5981 5.4641 6.3301 6.3301 5.4641 6.3301 2.654 2.2554 3.0781 3.4766 1.69 1.4631 2.31 4.0611 5.4641 6.8671 6.8671 6.9501 6.3301 5.7101 -0.75 -2.25 2.75 2.75 -2.25 -3.25 -1.75 -3.75 -0.25 1.25 0.75 -0.75 0.75 -0.25 2.25 3.75 -1.6674 -2.3577 -3.8326 -3.1423 -3.2131 -4.06 -4.2869 1.06 -1.37 1.06 -0.56 3.75 4.37 3.75 8 8 8 8 8 8 9 9 10 10 12 13 11 12 11 13 14 14 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 249 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 0 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 00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000000000C04809802320E80000400880220D208000208002420000888010608C80C263284351A823B20A4C01108A987CAC8308E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-butanoyloxybenzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-oxobutoxy)benzoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-butanoyloxybenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-butanoyloxybenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-butanoyloxybenzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyryloxybenzoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14O4/c1-3-5-11(13)16-10-7-4-6-9(8-10)12(14)15-2/h4,6-8H,3,5H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RAOFFBZLVXAHMR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)OC1=CC=CC(=C1)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=O)OC1=CC=CC(=C1)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.08920892 16 0 0 0 0 0 0 0 1 -1