27154 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 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 8 33 3 4 12 13 5 14 15 6 16 17 8 9 18 7 19 20 10 11 21 22 23 24 25 26 27 28 29 30 31 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 3 8 9 18 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 2.5369 6.001 5.135 6.8671 4.269 7.7331 8.5991 3.403 4.269 9.4651 8.5991 5.6025 6.3996 5.5335 4.7365 7.2656 6.4685 4.8059 7.3346 8.1316 8.5991 3.8015 3.0044 3.649 4.269 4.889 9.1551 10.0021 9.7751 9.2191 8.5991 7.9791 2 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -1.25 -0.25 1.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.56 -0.7249 -0.7249 -0.37 0.7249 0.7249 -1.25 -1.87 -1.25 -0.7869 -0.56 0.2869 1.25 1.87 1.25 0.06 3 5 9 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 78.9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000800000D00A0800202000000020000000000000000000000000000000000000000100200000000400004000000000180C0E00C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,7-dimethyloctan-1-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,7-dimethyl-1-octanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,7-dimethyloctan-1-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,7-dimethyloctan-1-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,7-dimethyloctan-1-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H22O/c1-9(2)6-4-5-7-10(3)8-11/h9-11H,4-8H2,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FNLOIWOIWFHQSI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 158.167065 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H22O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 158.28108 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)CCCCC(C)CO SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)CCCCC(C)CO 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 2011.09.13 158.167065 11 1 0 1 0 0 0 0 1 1