21432 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 8 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 27 3 5 7 4 11 12 6 13 14 9 15 16 8 17 18 19 20 21 10 22 23 24 25 26 28 29 30 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 2 1 3 5 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 2.5369 3.403 4.269 5.135 2.903 6.001 3.903 6.8671 3.403 7.7331 4.6675 3.8705 4.7365 5.5335 2.428 2.428 6.3996 5.6025 3.366 4.213 4.4399 6.4685 7.2656 3.9399 3.713 2.866 2 8.0431 8.27 7.4231 -0.933 -0.433 0.067 -0.433 0.433 0.067 -1.299 -0.433 1.299 0.067 0.5419 0.5419 -0.908 -0.908 0.8315 0.0345 0.5419 0.5419 -1.609 -1.836 -0.989 -0.908 -0.908 0.989 1.836 1.609 -0.623 -0.4699 0.377 0.6039 3 2 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000800000C4480800002000000020000000000000000000000000000000000000000000200000000400004000000000180C0C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyloctan-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyl-3-octanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyloctan-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyloctan-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyloctan-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methyloctan-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H20O/c1-4-6-7-8-9(3,10)5-2/h10H,4-8H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JEWXYDDSLPIBBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 144.151415257 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H20O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 144.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C)(CC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C)(CC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 144.151415257 10 1 0 1 0 0 0 0 1 -1