11527 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 27 3 4 10 11 5 12 13 6 14 7 15 16 8 17 18 9 19 20 21 22 23 24 25 26 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 4 1 2 6 14 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 2.5369 4.269 5.135 3.403 6.001 3.403 6.8671 2.5369 7.7331 4.6675 3.8705 4.7365 5.5335 3.403 6.3996 5.6025 3.615 4.0135 6.4685 7.2656 2.2269 2 2.8469 8.0431 8.27 7.4231 2 1 1 0.5 0.5 1 -0.5 0.5 -1 1 1.475 1.475 0.0251 0.0251 1.12 1.475 1.475 -1.0826 -0.3923 0.0251 0.0251 -0.4631 -1.31 -1.5369 0.4631 1.31 1.5369 0.69 3 4 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 52.5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000800000814A0800202000000020000000000000000000000000000000000000000100200000000400004000000000180C0800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 octan-3-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-octanol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 octan-3-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 octan-3-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 octan-3-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NMRPBPVERJPACX-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 130.135765 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H18O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 130.22792 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC(CC)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC(CC)O 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 2011.09.13 130.135765 9 1 0 1 0 0 0 0 1 1