4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one

C12H21IO2Si — CID 134940118

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one
SMILESCC1=C(I)C(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H21IO2Si/c1-8-10(7-9(14)11(8)13)15-16(5,6)12(2,3)4/h10H,7H2,1-6H3
InChIKeyCLQFWCGTHRFUKU-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.06
Rot. Bonds2

About 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one

4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one (PubChem CID 134940118) has the molecular formula C12H21IO2Si and a molecular weight of 352.29 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one
PubChem CID134940118
Molecular FormulaC12H21IO2Si
Molecular Weight352.29 g/mol
Exact Mass352.04
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one
SMILESCC1=C(I)C(=O)CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H21IO2Si/c1-8-10(7-9(14)11(8)13)15-16(5,6)12(2,3)4/h10H,7H2,1-6H3
InChIKeyCLQFWCGTHRFUKU-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one (CID 134940118) is 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one is CC1=C(I)C(=O)CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one?
The InChIKey is CLQFWCGTHRFUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2Si/c1-8-10(7-9(14)11(8)13)15-16(5,6)12(2,3)4/h10H,7H2,1-6H3.
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one?
4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one has a molecular weight of 352.29 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 134940118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).