8908 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 8 8 6 6 6 6 6 6 6 6 1 1 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 6 7 7 8 8 8 9 10 10 10 7 9 9 4 5 11 12 6 13 14 7 15 16 8 17 18 19 20 21 22 23 10 24 25 26 1 1 2 1 1 1 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 24 25 26 3.732 2.866 6.3301 7.1962 5.4641 8.0622 4.5981 8.9282 2.866 2 5.9316 6.7287 7.5947 6.7976 5.8626 5.0656 7.6636 8.4607 4.1996 4.9966 9.2382 9.4651 8.6182 2.31 1.4631 1.69 0.75 -0.75 0.25 0.75 0.75 0.25 0.25 0.75 0.25 0.75 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 0.2131 1.06 1.2869 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 89.3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000800A080020208000004000800009008000000000000000000000000000000020000000200000400000000018040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 hexyl acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid hexyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 hexyl acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 hexyl ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid hexyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 AOGQPLXWSUTHQB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.11503 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H16O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.21144 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCOC(=O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCOC(=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 2011.09.13 144.11503 10 0 0 0 0 0 0 0 1 1