19800 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 35 36 37 38 39 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 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 12 12 12 13 13 13 8 36 3 4 8 14 5 15 16 7 17 18 6 19 20 9 21 22 10 23 24 25 26 11 27 28 12 29 30 13 31 32 33 34 35 37 38 39 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 1 1 1 1 1 1 2 3 4 8 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 28 29 30 31 32 33 34 35 36 37 38 39 4.5981 5.4641 6.3301 4.5981 7.1962 8.0622 3.732 5.4641 8.9282 2.866 9.7942 2 10.6603 5.4641 6.7287 5.9316 4.9966 4.1996 6.7976 7.5947 8.4607 7.6636 3.3335 4.1306 5.6762 6.0747 8.5297 9.3267 3.2646 2.4675 10.1928 9.3957 1.69 1.4631 2.31 4.5981 10.3503 11.1972 10.9703 -0.69 0.81 1.31 1.31 0.81 1.31 0.81 -0.19 0.81 1.31 1.31 0.81 0.81 1.66 1.785 1.785 1.785 1.785 0.3351 0.3351 1.785 1.785 0.3351 0.3351 -0.7726 -0.0823 0.3351 0.3351 1.785 1.785 1.785 1.785 1.3469 0.5 0.2731 -1.31 0.2731 0.5 1.3469 3 2 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.1 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0702000000000000000000000000000000000000000000000000000000000000000001A00000800000D00A0800202000000020000000000000000000000000000000000000000100200000000400004000000000180C0E00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyloctan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyl-1-octanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyloctan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyloctan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyloctan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-butyloctan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XMVBHZBLHNOQON-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.198365449 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H26O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(CCCC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(CCCC)CO 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 2021.10.14 186.198365449 13 1 0 1 0 0 0 0 1 1