methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate

C13H26O4Si — CID 10891081

IUPACmethyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate
SMILESCOC(=O)CC(=O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O4Si/c1-13(2,3)18(5,6)17-9-7-8-11(14)10-12(15)16-4/h7-10H2,1-6H3
InChIKeyXPRYXHDETZBDCE-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.92
Rot. Bonds7

About methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate

methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate (PubChem CID 10891081) has the molecular formula C13H26O4Si and a molecular weight of 274.43 g/mol. Its IUPAC name is methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate
PubChem CID10891081
Molecular FormulaC13H26O4Si
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Namemethyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate
SMILESCOC(=O)CC(=O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O4Si/c1-13(2,3)18(5,6)17-9-7-8-11(14)10-12(15)16-4/h7-10H2,1-6H3
InChIKeyXPRYXHDETZBDCE-UHFFFAOYSA-N
XLogP2.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate?
The IUPAC name of methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate (CID 10891081) is methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate.
What is the SMILES notation for methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate?
The canonical SMILES for methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate is COC(=O)CC(=O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate?
The InChIKey is XPRYXHDETZBDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4Si/c1-13(2,3)18(5,6)17-9-7-8-11(14)10-12(15)16-4/h7-10H2,1-6H3.
What are the key properties of methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate?
methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate has a molecular weight of 274.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-oxohexanoate is sourced from PubChem (CID 10891081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).