61429 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 64 65 66 67 68 8 8 8 6 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 1 1 2 2 3 3 4 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 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 18 19 20 64 23 24 5 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 20 49 50 21 51 52 19 22 53 54 55 56 57 58 59 60 61 62 63 24 65 66 67 68 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 1 1 1 1 1 18 1 19 22 53 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 64 65 66 67 68 7.8753 14.3933 7.4651 7.4651 6.5991 8.3312 5.7331 9.1972 4.8671 10.0632 4.001 10.9292 3.135 11.7953 2.269 12.6613 1.403 7.3753 8.3753 13.5273 0.5369 6.5093 6.9651 7.9651 7.0666 7.8637 6.9976 6.2006 8.7297 7.9326 5.3346 6.1316 8.7987 9.5957 5.2656 4.4685 10.4617 9.6647 3.6025 4.3996 10.5307 11.3278 3.5335 2.7365 12.1938 11.3967 1.8705 2.6675 12.2628 13.0598 1.8015 1.0044 6.9369 8.9579 8.483 13.9258 13.1288 0.2269 0 0.8469 6.8193 5.9723 6.1993 14.9303 6.8575 6.3825 8.5478 8.0728 3.5119 0.5369 7.4148 0.5369 1.0369 1.0369 0.5369 0.5369 1.0369 1.0369 0.5369 0.5369 1.0369 1.0369 0.5369 0.5369 1.0369 4.3779 4.3779 1.0369 0.5369 4.8779 8.2809 8.2809 0.062 0.062 1.5119 1.5119 1.5119 1.5119 0.062 0.062 0.062 0.062 1.5119 1.5119 1.5119 1.5119 0.062 0.062 0.062 0.062 1.5119 1.5119 1.5119 1.5119 0.062 0.062 0.062 0.062 1.5119 1.5119 3.9395 4.1659 4.9885 1.5119 1.5119 1.0739 0.2269 0 5.4148 5.1879 4.341 0.8469 8.8915 8.0688 8.0688 8.8915 3 18 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 159 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371F0783000000000000000000000001224000000000000000000000000000000000000001A00000800000814A0800202000000060000000000000000000000000000000000000000100200000000400004000000000180C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecan-1-ol;2-methyloxirane;oxirane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-hexadecanol;2-methyloxirane;oxirane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecan-1-ol;2-methyloxirane;oxirane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecan-1-ol;2-methyloxirane;oxirane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecan-1-ol;2-methyloxirane;oxirane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethylene oxide;hexadecan-1-ol;propylene oxide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H34O.C3H6O.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-2-4-3;1-2-3-1/h17H,2-16H2,1H3;3H,2H2,1H3;1-2H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GTABBGRXERZUAH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.32904526 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H44O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCO.CC1CO1.C1CO1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCO.CC1CO1.C1CO1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 45.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.32904526 24 1 0 1 0 0 0 0 3 -1