8294 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 27 28 29 30 31 32 33 34 8 8 6 6 6 6 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 3 10 10 4 6 7 5 15 16 8 17 18 19 20 21 11 22 9 23 12 13 14 24 25 26 27 28 29 30 31 32 33 34 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 4 6 7 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7.1962 8.0622 6.3301 5.4641 4.5981 6.8301 5.8301 3.732 2.866 8.0622 6.3301 2 2.866 8.9282 5.0656 5.8626 4.9966 4.1996 6.2932 7.1401 7.3671 5.2101 3.732 6.9501 6.0201 1.69 1.4631 2.31 3.486 2.866 2.246 9.2382 9.4651 8.6182 0.134 -1.366 -0.366 -0.866 -0.366 -1.232 0.5 -0.866 -0.366 -0.366 1.366 -0.866 0.634 0.134 -1.341 -1.341 0.1089 0.1089 -1.542 -1.769 -0.9221 0.5 -1.486 1.366 1.903 -0.3291 -1.176 -1.403 0.634 1.254 0.634 -0.403 0.444 0.6709 3 3 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 237 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 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000000000C44808000020800000400880220D208000000002000000808000000080004020021000200000480000820020000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (1,5-dimethyl-1-vinyl-hex-4-enyl) acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid 3,7-dimethylocta-1,6-dien-3-yl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethylocta-1,6-dien-3-yl acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethylocta-1,6-dien-3-yl ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid (1,5-dimethyl-1-vinyl-hex-4-enyl) ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UWKAYLJWKGQEPM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.14633 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H20O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 196.286 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=CCCC(C)(C=C)OC(=O)C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=CCCC(C)(C=C)OC(=O)C)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 2011.09.13 196.14633 14 1 0 1 0 0 0 0 1 1