7758 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 4 4 4 5 5 5 6 6 6 7 8 8 8 3 7 7 4 5 9 6 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 3 1 4 5 9 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 4.5981 5.4641 3.732 2.866 3.732 2 5.4641 6.3301 3.732 3.2646 2.4675 3.112 3.732 4.352 1.69 1.4631 2.31 6.6401 6.8671 6.0201 0.75 -0.75 0.25 0.75 -0.75 0.25 0.25 0.75 1.1 1.225 1.225 -0.75 -1.37 -0.75 0.7869 -0.06 -0.2869 0.2131 1.06 1.2869 3 3 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 78.6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000000000814A080020208000004000800009008000000000000000000000000000000000000000200000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 sec-butyl acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid butan-2-yl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 butan-2-yl acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 butan-2-yl ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid sec-butyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DCKVNWZUADLDEH-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 116.08373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H12O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 116.15828 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)OC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC(C)OC(=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 2011.09.13 116.08373 8 1 0 1 0 0 0 0 1 1