31276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 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 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 9 5 8 8 4 6 7 10 5 11 12 13 14 15 16 17 18 19 20 9 21 22 23 1 1 2 1 1 1 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 21 22 23 5.4641 6.3301 2.866 3.732 4.5981 2 2.866 6.3301 7.1962 2.866 4.1306 3.3335 4.1996 4.9966 2.31 1.4631 1.69 2.246 2.866 3.486 7.5062 7.7331 6.8862 0.75 -0.75 0.25 0.75 0.25 0.75 -0.75 0.25 0.75 0.87 1.225 1.225 -0.2249 -0.2249 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 0.2131 1.06 1.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 86.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000000000D00A080020208000004000800009008000000000000000000000000000000000000000200000400000000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 isopentyl acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid 3-methylbutyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methylbutyl acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-methylbutyl ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid isoamyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MLFHJEHSLIIPHL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 130.09938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H14O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 130.18486 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)CCOC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)CCOC(=O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 26.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 130.09938 9 0 0 0 0 0 0 0 1 1