4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate

C13H24O4Si — CID 88503602

IUPAC4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C13H24O4Si/c1-13(2,3)17-12(15)8-7-11(14)16-9-10-18(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyCLDNGZXGEKIANC-BQYQJAHWSA-N
MW272.42 g/mol
LogP2.77
Rot. Bonds5

About 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate

4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate (PubChem CID 88503602) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
PubChem CID88503602
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
SMILESCC(C)(C)OC(=O)/C=C/C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C13H24O4Si/c1-13(2,3)17-12(15)8-7-11(14)16-9-10-18(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyCLDNGZXGEKIANC-BQYQJAHWSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl (E)-4-chloro-4-oxobut-2-enoate
CID 10082789
6-oxo-6-(2-trimethylsilylethoxy)hexa-2,4-dienoate
CID 71402827
4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
CID 91126449
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
4-O-tert-butyl 1-O-(formyloxymethyl) (E)-but-2-enedioate
CID 87295447
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
2-trimethylsilylethyl (2E,4E,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhepta-2,4-dienoate
CID 134982372
tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
2-trimethylsilylethyl 2-diazoacetate
CID 123321469
tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxyprop-2-enoate
CID 102348097

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate (CID 88503602) is 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate is CC(C)(C)OC(=O)/C=C/C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate?
The InChIKey is CLDNGZXGEKIANC-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-13(2,3)17-12(15)8-7-11(14)16-9-10-18(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+.
What are the key properties of 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate?
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate has a molecular weight of 272.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate is sourced from PubChem (CID 88503602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).