methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate

C17H28O2Si — CID 102134105

IUPACmethyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(C)(C)C1CCC#C[Si](C)(C)C
InChIInChI=1S/C17H28O2Si/c1-13-12-17(2,3)14(15(13)16(18)19-4)10-8-9-11-20(5,6)7/h14H,8,10,12H2,1-7H3
InChIKeyXRMWWMGSXOEWHX-UHFFFAOYSA-N
MW292.50 g/mol
LogP4.18
Rot. Bonds3

About methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate

methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate (PubChem CID 102134105) has the molecular formula C17H28O2Si and a molecular weight of 292.50 g/mol. Its IUPAC name is methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate
PubChem CID102134105
Molecular FormulaC17H28O2Si
Molecular Weight292.50 g/mol
Exact Mass292.19
IUPAC Namemethyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(C)(C)C1CCC#C[Si](C)(C)C
InChIInChI=1S/C17H28O2Si/c1-13-12-17(2,3)14(15(13)16(18)19-4)10-8-9-11-20(5,6)7/h14H,8,10,12H2,1-7H3
InChIKeyXRMWWMGSXOEWHX-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate?
The IUPAC name of methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate (CID 102134105) is methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate is COC(=O)C1=C(C)CC(C)(C)C1CCC#C[Si](C)(C)C.
What is the InChIKey of methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate?
The InChIKey is XRMWWMGSXOEWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2Si/c1-13-12-17(2,3)14(15(13)16(18)19-4)10-8-9-11-20(5,6)7/h14H,8,10,12H2,1-7H3.
What are the key properties of methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate?
methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate has a molecular weight of 292.50 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4-trimethyl-5-(4-trimethylsilylbut-3-ynyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 102134105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).