21414 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 8 6 6 6 6 6 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 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 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 53 3 4 9 22 5 23 24 6 25 26 7 27 28 8 29 30 10 31 32 11 33 34 35 36 12 37 38 14 39 40 13 41 42 15 43 44 16 45 46 17 47 48 18 49 50 19 51 52 20 54 55 21 56 57 58 59 60 61 62 63 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 9 22 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 8.0622 8.9282 9.7942 8.0622 10.6603 7.1962 11.5263 6.3301 8.9282 12.3923 5.4641 13.2583 14.1244 4.5981 14.9904 3.732 15.8564 2.866 16.7224 2 17.5885 9.4651 10.1928 9.3957 8.4607 7.6636 10.2617 11.0588 6.7976 7.5947 11.9248 11.1278 6.7287 5.9316 9.1403 9.5388 11.9938 12.7908 5.0656 5.8626 13.6569 12.8598 13.7258 14.5229 4.9966 4.1996 15.3889 14.5919 3.3335 4.1306 15.4579 16.2549 8.0622 3.2646 2.4675 17.121 16.3239 1.69 1.4631 2.31 17.2785 18.1254 17.8985 -0.69 0.81 1.31 1.31 0.81 0.81 1.31 1.31 -0.19 0.81 0.81 1.31 0.81 1.31 1.31 0.81 0.81 1.31 1.31 0.81 0.81 0.5 1.785 1.785 1.785 1.785 0.3351 0.3351 0.3351 0.3351 1.785 1.785 1.785 1.785 -0.7726 -0.0823 0.3351 0.3351 0.3351 0.3351 1.785 1.785 0.3351 0.3351 1.785 1.785 1.785 1.785 0.3351 0.3351 0.3351 0.3351 -1.31 1.785 1.785 1.785 1.785 1.3469 0.5 0.2731 0.2731 0.5 1.3469 3 2 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 179 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0782000000000000000000000000000000000000000000000000000000000000000001A00000800000D00A0800202000000020000000000000000000000000000000000000000100200000000400004000000000180C0E00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-octyldodecan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-octyl-1-dodecanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-octyldodecan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-octyldodecan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-octyldodecan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-octyldodecan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LEACJMVNYZDSKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.323565959 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H42O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCC(CCCCCCCC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCC(CCCCCCCC)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 2021.10.14 298.323565959 21 1 0 1 0 0 0 0 1 -1