4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid

C11H18O4Si — CID 18616533

IUPAC4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid
SMILESC[Si](C)(C)C#CC1(O)CCOC(C(=O)O)C1
InChIInChI=1S/C11H18O4Si/c1-16(2,3)7-5-11(14)4-6-15-9(8-11)10(12)13/h9,14H,4,6,8H2,1-3H3,(H,12,13)
InChIKeyGRMBMGDNARADGP-UHFFFAOYSA-N
MW242.35 g/mol
LogP0.86
Rot. Bonds1

About 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid

4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid (PubChem CID 18616533) has the molecular formula C11H18O4Si and a molecular weight of 242.35 g/mol. Its IUPAC name is 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid
PubChem CID18616533
Molecular FormulaC11H18O4Si
Molecular Weight242.35 g/mol
Exact Mass242.10
IUPAC Name4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid
SMILESC[Si](C)(C)C#CC1(O)CCOC(C(=O)O)C1
InChIInChI=1S/C11H18O4Si/c1-16(2,3)7-5-11(14)4-6-15-9(8-11)10(12)13/h9,14H,4,6,8H2,1-3H3,(H,12,13)
InChIKeyGRMBMGDNARADGP-UHFFFAOYSA-N
XLogP0.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 50.86
H-Bond Donors ≤ 52
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 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid (CID 18616533) is 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid is C[Si](C)(C)C#CC1(O)CCOC(C(=O)O)C1.
What is the InChIKey of 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid?
The InChIKey is GRMBMGDNARADGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4Si/c1-16(2,3)7-5-11(14)4-6-15-9(8-11)10(12)13/h9,14H,4,6,8H2,1-3H3,(H,12,13).
What are the key properties of 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid?
4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid has a molecular weight of 242.35 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(2-trimethylsilylethynyl)oxane-2-carboxylic acid is sourced from PubChem (CID 18616533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).