2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate

C9H15ClO3Si — CID 10082789

IUPAC2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate
SMILESC[Si](C)(C)CCOC(=O)/C=C/C(=O)Cl
InChIInChI=1S/C9H15ClO3Si/c1-14(2,3)7-6-13-9(12)5-4-8(10)11/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyCVFDJASAXYQBMX-SNAWJCMRSA-N
MW234.75 g/mol
LogP2.19
Rot. Bonds5

About 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate

2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate (PubChem CID 10082789) has the molecular formula C9H15ClO3Si and a molecular weight of 234.75 g/mol. Its IUPAC name is 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate
PubChem CID10082789
Molecular FormulaC9H15ClO3Si
Molecular Weight234.75 g/mol
Exact Mass234.05
IUPAC Name2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate
SMILESC[Si](C)(C)CCOC(=O)/C=C/C(=O)Cl
InChIInChI=1S/C9H15ClO3Si/c1-14(2,3)7-6-13-9(12)5-4-8(10)11/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyCVFDJASAXYQBMX-SNAWJCMRSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.75
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 88503602
6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienoate
CID 71402827
4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
CID 91126449
2-trimethylsilylethyl 2-diazoacetate
CID 123321469
2-trimethylsilylethyl (E)-4-diethoxyphosphorylbut-2-enoate
CID 11001810
methyl (E)-4-chloro-4-oxobut-2-enoate
CID 6536970
2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate
CID 134982372
bis(chloromethyl) but-2-enedioate
CID 57287087
bis[3-[dimethyl-[methyl-bis(trimethylsilyloxy)silyl]oxysilyl]propyl] but-2-enedioate
CID 173321361
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
CID 139675883

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate?
The IUPAC name of 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate (CID 10082789) is 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate.
What is the SMILES notation for 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate?
The canonical SMILES for 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate is C[Si](C)(C)CCOC(=O)/C=C/C(=O)Cl.
What is the InChIKey of 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate?
The InChIKey is CVFDJASAXYQBMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H15ClO3Si/c1-14(2,3)7-6-13-9(12)5-4-8(10)11/h4-5H,6-7H2,1-3H3/b5-4+.
What are the key properties of 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate?
2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate has a molecular weight of 234.75 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate is sourced from PubChem (CID 10082789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).