2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate

C12H20O3Si — CID 164665371

IUPAC2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate
SMILESCC#CC(=O)C(C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C12H20O3Si/c1-6-7-11(13)10(2)12(14)15-8-9-16(3,4)5/h10H,8-9H2,1-5H3
InChIKeyPHMYOBCMJPTBJD-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.10
Rot. Bonds5

About 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate

2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate (PubChem CID 164665371) has the molecular formula C12H20O3Si and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate
PubChem CID164665371
Molecular FormulaC12H20O3Si
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate
SMILESCC#CC(=O)C(C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C12H20O3Si/c1-6-7-11(13)10(2)12(14)15-8-9-16(3,4)5/h10H,8-9H2,1-5H3
InChIKeyPHMYOBCMJPTBJD-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.10
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': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate?
The IUPAC name of 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate (CID 164665371) is 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate?
The canonical SMILES for 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate is CC#CC(=O)C(C)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate?
The InChIKey is PHMYOBCMJPTBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3Si/c1-6-7-11(13)10(2)12(14)15-8-9-16(3,4)5/h10H,8-9H2,1-5H3.
What are the key properties of 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate?
2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate has a molecular weight of 240.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-methyl-3-oxohex-4-ynoate is sourced from PubChem (CID 164665371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).