38049 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 40 41 42 43 44 45 46 47 48 49 8 8 6 6 6 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 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 14 16 17 49 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 42 43 44 17 45 46 47 48 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 1 1 1 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 13.2583 15.8564 7.1962 8.0622 6.3301 8.9282 5.4641 9.7942 4.5981 10.6603 3.732 11.5263 2.866 12.3923 2 14.1244 14.9904 6.7976 7.5947 8.4607 7.6636 6.7287 5.9316 8.5297 9.3267 5.0656 5.8626 10.1928 9.3957 4.9966 4.1996 10.2617 11.0588 3.3335 4.1306 11.9248 11.1278 3.2646 2.4675 11.9938 12.7908 1.69 1.4631 2.31 13.7258 14.5229 15.3889 14.5919 16.3933 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 -0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 0.2869 -0.56 -0.7869 -0.7249 -0.7249 0.7249 0.7249 0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0703000000000000000000000000000000000000000000000000000000000000000001A00000800000800A0800202000000060000000000000000000000000000000000000001100200000002000004000003000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecoxyethanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecoxyethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecoxyethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecoxyethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecoxyethanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-tridecoxyethanol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16/h16H,2-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OJDDJQYSKDIXOE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.240230259 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H32O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.41 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCOCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCOCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 244.240230259 17 0 0 0 0 0 0 0 1 -1