methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate

C16H26O3Si — CID 134966165

IUPACmethyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(C)(C)[C@@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C16H26O3Si/c1-16(2)11-13(17)14(15(18)19-3)12(16)9-7-8-10-20(4,5)6/h12,14H,7,9,11H2,1-6H3/t12-,14?/m1/s1
InChIKeyCIYVXFQTNRIDMD-PUODRLBUSA-N
MW294.47 g/mol
LogP3.05
Rot. Bonds3

About methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate

methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate (PubChem CID 134966165) has the molecular formula C16H26O3Si and a molecular weight of 294.47 g/mol. Its IUPAC name is methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate
PubChem CID134966165
Molecular FormulaC16H26O3Si
Molecular Weight294.47 g/mol
Exact Mass294.17
IUPAC Namemethyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(C)(C)[C@@H]1CCC#C[Si](C)(C)C
InChIInChI=1S/C16H26O3Si/c1-16(2)11-13(17)14(15(18)19-3)12(16)9-7-8-10-20(4,5)6/h12,14H,7,9,11H2,1-6H3/t12-,14?/m1/s1
InChIKeyCIYVXFQTNRIDMD-PUODRLBUSA-N
XLogP3.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate (CID 134966165) is methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate is COC(=O)C1C(=O)CC(C)(C)[C@@H]1CCC#C[Si](C)(C)C.
What is the InChIKey of methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate?
The InChIKey is CIYVXFQTNRIDMD-PUODRLBUSA-N. The full InChI is InChI=1S/C16H26O3Si/c1-16(2)11-13(17)14(15(18)19-3)12(16)9-7-8-10-20(4,5)6/h12,14H,7,9,11H2,1-6H3/t12-,14?/m1/s1.
What are the key properties of methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate?
methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate has a molecular weight of 294.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3-dimethyl-5-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 134966165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).