8038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 4 7 7 4 5 6 9 10 11 12 13 14 15 16 17 8 18 19 20 1 1 2 1 1 1 1 1 1 1 1 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 4.5981 5.4641 2.866 3.732 2 2.866 5.4641 6.3301 2.866 4.1306 3.3335 2.31 1.4631 1.69 2.246 2.866 3.486 6.0201 6.8671 6.6401 -0.25 1.25 -0.25 0.25 0.25 -1.25 0.25 -0.25 0.37 0.7249 0.7249 0.7869 0.56 -0.2869 -1.25 -1.87 -1.25 -0.7869 -0.56 0.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A080020208000004000800009008000000000000000000000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isobutyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid 2-methylpropyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpropyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid isobutyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GJRQTCIYDGXPES-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.083729621 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)COC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)COC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 116.083729621 8 0 0 0 0 0 0 0 1 -1