deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate

C21H41FO8Si — CID 161088796

IUPACdeuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate
SMILESCOC(=O)CC(CC(C)=O)O[Si](C)(C)C(C)(C)C.COC(=O)CC(O)CC(C)=O.[2H]CF
InChIInChI=1S/C13H26O4Si.C7H12O4.CH3F/c1-10(14)8-11(9-12(15)16-5)17-18(6,7)13(2,3)4;1-5(8)3-6(9)4-7(10)11-2;1-2/h11H,8-9H2,1-7H3;6,9H,3-4H2,1-2H3;1H3/i;;1D
InChIKeyUGWSZMMMWPWPKF-PRQZKWGPSA-N
MW469.64 g/mol
LogP3.39
Rot. Bonds10

About deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate

deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate (PubChem CID 161088796) has the molecular formula C21H41FO8Si and a molecular weight of 469.64 g/mol. Its IUPAC name is deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate.

Molecular Properties

Compound Namedeuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate
PubChem CID161088796
Molecular FormulaC21H41FO8Si
Molecular Weight469.64 g/mol
Exact Mass469.26
IUPAC Namedeuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate
SMILESCOC(=O)CC(CC(C)=O)O[Si](C)(C)C(C)(C)C.COC(=O)CC(O)CC(C)=O.[2H]CF
InChIInChI=1S/C13H26O4Si.C7H12O4.CH3F/c1-10(14)8-11(9-12(15)16-5)17-18(6,7)13(2,3)4;1-5(8)3-6(9)4-7(10)11-2;1-2/h11H,8-9H2,1-7H3;6,9H,3-4H2,1-2H3;1H3/i;;1D
InChIKeyUGWSZMMMWPWPKF-PRQZKWGPSA-N
XLogP3.39
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate?
The IUPAC name of deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate (CID 161088796) is deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate.
What is the SMILES notation for deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate?
The canonical SMILES for deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate is COC(=O)CC(CC(C)=O)O[Si](C)(C)C(C)(C)C.COC(=O)CC(O)CC(C)=O.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate?
The InChIKey is UGWSZMMMWPWPKF-PRQZKWGPSA-N. The full InChI is InChI=1S/C13H26O4Si.C7H12O4.CH3F/c1-10(14)8-11(9-12(15)16-5)17-18(6,7)13(2,3)4;1-5(8)3-6(9)4-7(10)11-2;1-2/h11H,8-9H2,1-7H3;6,9H,3-4H2,1-2H3;1H3/i;;1D.
What are the key properties of deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate?
deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate has a molecular weight of 469.64 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxohexanoate;methyl 3-hydroxy-5-oxohexanoate is sourced from PubChem (CID 161088796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).