tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate

C20H40O6Si — CID 10692630

IUPACtert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate
SMILESCC(C)(C)OC(=O)COCC(O)(CO[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H40O6Si/c1-17(2,3)16(22)20(23,14-25-27(10,11)19(7,8)9)13-24-12-15(21)26-18(4,5)6/h23H,12-14H2,1-11H3
InChIKeyMHACNZYQXLEYRV-UHFFFAOYSA-N
MW404.62 g/mol
LogP3.71
Rot. Bonds8

About tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate

tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate (PubChem CID 10692630) has the molecular formula C20H40O6Si and a molecular weight of 404.62 g/mol. Its IUPAC name is tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate
PubChem CID10692630
Molecular FormulaC20H40O6Si
Molecular Weight404.62 g/mol
Exact Mass404.26
IUPAC Nametert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate
SMILESCC(C)(C)OC(=O)COCC(O)(CO[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C20H40O6Si/c1-17(2,3)16(22)20(23,14-25-27(10,11)19(7,8)9)13-24-12-15(21)26-18(4,5)6/h23H,12-14H2,1-11H3
InChIKeyMHACNZYQXLEYRV-UHFFFAOYSA-N
XLogP3.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate (CID 10692630) is tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate is CC(C)(C)OC(=O)COCC(O)(CO[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate?
The InChIKey is MHACNZYQXLEYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O6Si/c1-17(2,3)16(22)20(23,14-25-27(10,11)19(7,8)9)13-24-12-15(21)26-18(4,5)6/h23H,12-14H2,1-11H3.
What are the key properties of tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate?
tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate has a molecular weight of 404.62 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4,4-dimethyl-3-oxopentoxy]acetate is sourced from PubChem (CID 10692630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).