ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate

C9H16O3Si — CID 44630343

IUPACethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate
SMILESCCOC(=O)C(O)C#C[Si](C)(C)C
InChIInChI=1S/C9H16O3Si/c1-5-12-9(11)8(10)6-7-13(2,3)4/h8,10H,5H2,1-4H3
InChIKeyKGHJOCNNONUDLT-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.79
Rot. Bonds2

About ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate

ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate (PubChem CID 44630343) has the molecular formula C9H16O3Si and a molecular weight of 200.31 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate
PubChem CID44630343
Molecular FormulaC9H16O3Si
Molecular Weight200.31 g/mol
Exact Mass200.09
IUPAC Nameethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate
SMILESCCOC(=O)C(O)C#C[Si](C)(C)C
InChIInChI=1S/C9H16O3Si/c1-5-12-9(11)8(10)6-7-13(2,3)4/h8,10H,5H2,1-4H3
InChIKeyKGHJOCNNONUDLT-UHFFFAOYSA-N
XLogP0.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate?
The IUPAC name of ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate (CID 44630343) is ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate.
What is the SMILES notation for ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate?
The canonical SMILES for ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate is CCOC(=O)C(O)C#C[Si](C)(C)C.
What is the InChIKey of ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate?
The InChIKey is KGHJOCNNONUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3Si/c1-5-12-9(11)8(10)6-7-13(2,3)4/h8,10H,5H2,1-4H3.
What are the key properties of ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate?
ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate has a molecular weight of 200.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-trimethylsilylbut-3-ynoate is sourced from PubChem (CID 44630343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).