6549 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 8 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 2 21 3 5 6 4 12 13 7 14 15 16 17 18 11 19 8 20 9 10 25 26 27 22 23 24 28 29 1 1 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 2 1 3 5 6 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 2.5369 3.403 4.269 5.135 3.903 2.903 6.001 6.8671 7.7331 6.8671 3.403 4.6675 3.8705 4.7365 5.5335 3.366 4.213 4.4399 2.283 6.001 2 6.2471 6.8671 7.4871 8.0431 8.27 7.4231 4.023 3.093 -0.866 -0.366 0.134 -0.366 -1.232 0.5 0.134 -0.366 0.134 -1.366 1.366 0.6089 0.6089 -0.841 -0.841 -1.542 -1.769 -0.9221 0.5 0.754 -0.556 -1.366 -1.986 -1.366 -0.403 0.444 0.6709 1.366 1.903 3 2 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 154 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 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 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000800000C448080000200000002008002204200000000002000000808000000080004020001000040000480000810020000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethylocta-1,6-dien-3-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethyl-3-octa-1,6-dienol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethylocta-1,6-dien-3-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethylocta-1,6-dien-3-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3,7-dimethylocta-1,6-dien-3-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 CDOSHBSSFJOMGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.135765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H18O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.24932 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=CCCC(C)(C=C)O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=CCCC(C)(C=C)O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 154.135765 11 1 0 1 0 0 0 0 1 1