12348 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 5 6 6 7 7 7 8 9 9 9 6 8 8 4 5 10 11 6 12 13 7 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 3.732 2.866 6.3301 5.4641 7.1962 4.5981 8.0622 2.866 2 5.9316 6.7287 5.8626 5.0656 7.5947 6.7976 4.1996 4.9966 7.7522 8.5991 8.3722 2.31 1.4631 1.69 0.75 -0.75 0.25 0.75 0.75 0.25 0.25 0.25 0.75 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2869 -0.06 0.7869 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 79 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020208000004000800009008000000000000000000000000000000020000000200000400000000008000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 pentyl acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid pentyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 pentyl acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 pentyl ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid amyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PGMYKACGEOXYJE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.9 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 CCCCCOC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCOC(=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