4-chloro-3-trimethylsilyloxybut-2-enoic acid

C7H13ClO3Si — CID 54248464

IUPAC4-chloro-3-trimethylsilyloxybut-2-enoic acid
SMILESC[Si](C)(C)OC(=CC(=O)O)CCl
InChIInChI=1S/C7H13ClO3Si/c1-12(2,3)11-6(5-8)4-7(9)10/h4H,5H2,1-3H3,(H,9,10)
InChIKeyQUZVVTOBZQALST-UHFFFAOYSA-N
MW208.72 g/mol
LogP2.05
Rot. Bonds4

About 4-chloro-3-trimethylsilyloxybut-2-enoic acid

4-chloro-3-trimethylsilyloxybut-2-enoic acid (PubChem CID 54248464) has the molecular formula C7H13ClO3Si and a molecular weight of 208.72 g/mol. Its IUPAC name is 4-chloro-3-trimethylsilyloxybut-2-enoic acid.

Molecular Properties

Compound Name4-chloro-3-trimethylsilyloxybut-2-enoic acid
PubChem CID54248464
Molecular FormulaC7H13ClO3Si
Molecular Weight208.72 g/mol
Exact Mass208.03
IUPAC Name4-chloro-3-trimethylsilyloxybut-2-enoic acid
SMILESC[Si](C)(C)OC(=CC(=O)O)CCl
InChIInChI=1S/C7H13ClO3Si/c1-12(2,3)11-6(5-8)4-7(9)10/h4H,5H2,1-3H3,(H,9,10)
InChIKeyQUZVVTOBZQALST-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.72
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-trimethylsilyloxybut-2-enoic acid?
The IUPAC name of 4-chloro-3-trimethylsilyloxybut-2-enoic acid (CID 54248464) is 4-chloro-3-trimethylsilyloxybut-2-enoic acid.
What is the SMILES notation for 4-chloro-3-trimethylsilyloxybut-2-enoic acid?
The canonical SMILES for 4-chloro-3-trimethylsilyloxybut-2-enoic acid is C[Si](C)(C)OC(=CC(=O)O)CCl.
What is the InChIKey of 4-chloro-3-trimethylsilyloxybut-2-enoic acid?
The InChIKey is QUZVVTOBZQALST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3Si/c1-12(2,3)11-6(5-8)4-7(9)10/h4H,5H2,1-3H3,(H,9,10).
What are the key properties of 4-chloro-3-trimethylsilyloxybut-2-enoic acid?
4-chloro-3-trimethylsilyloxybut-2-enoic acid has a molecular weight of 208.72 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-trimethylsilyloxybut-2-enoic acid is sourced from PubChem (CID 54248464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).