methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate

C13H22O4Si — CID 85256715

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-9-7-10(11(14)8-9)12(15)16-4/h7,9H,8H2,1-6H3
InChIKeyVTSDQGFRYSRJNB-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.45
Rot. Bonds3

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate (PubChem CID 85256715) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
PubChem CID85256715
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate
SMILESCOC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-9-7-10(11(14)8-9)12(15)16-4/h7,9H,8H2,1-6H3
InChIKeyVTSDQGFRYSRJNB-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate (CID 85256715) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate is COC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
The InChIKey is VTSDQGFRYSRJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-13(2,3)18(5,6)17-9-7-10(11(14)8-9)12(15)16-4/h7,9H,8H2,1-6H3.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate?
methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopentene-1-carboxylate is sourced from PubChem (CID 85256715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).