4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate

C13H22O5Si — CID 72580897

IUPAC4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate
SMILESCCOC(=O)C=C(C(C)=O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C13H22O5Si/c1-6-17-12(15)9-11(10(2)14)13(16)18-7-8-19(3,4)5/h9H,6-8H2,1-5H3
InChIKeyUGBBPUNQZJIILH-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.95
Rot. Bonds7

About 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate

4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate (PubChem CID 72580897) has the molecular formula C13H22O5Si and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate
PubChem CID72580897
Molecular FormulaC13H22O5Si
Molecular Weight286.40 g/mol
Exact Mass286.12
IUPAC Name4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate
SMILESCCOC(=O)C=C(C(C)=O)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C13H22O5Si/c1-6-17-12(15)9-11(10(2)14)13(16)18-7-8-19(3,4)5/h9H,6-8H2,1-5H3
InChIKeyUGBBPUNQZJIILH-UHFFFAOYSA-N
XLogP1.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-(dimethylamino)ethyl] 4-O-ethyl 2-acetylbut-2-enedioate
CID 72580896
ethyl 3-carbamoyl-4-oxopent-2-enoate
CID 76529992
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
2-oxo-2-(2-trimethylsilylethoxy)acetic acid
CID 54505064
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl 3-hydroxybut-2-enoate
CID 54692957
1-O,1-O-diethyl 2-O-methyl ethene-1,1,2-tricarboxylate
CID 12574374
ethyl 3-[2-chloro-4-(2-trimethylsilylethoxymethoxy)phenyl]but-2-enoate
CID 90282055
ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate
CID 69244672
2-trimethylsilylethyl 2-diazoacetate
CID 123321469
4-O-ethyl 1-O-methyl (E)-2-methylbut-2-enedioate
CID 15441035

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate?
The IUPAC name of 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate (CID 72580897) is 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate.
What is the SMILES notation for 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate?
The canonical SMILES for 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate is CCOC(=O)C=C(C(C)=O)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate?
The InChIKey is UGBBPUNQZJIILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5Si/c1-6-17-12(15)9-11(10(2)14)13(16)18-7-8-19(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate?
4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate has a molecular weight of 286.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-(2-trimethylsilylethyl) 2-acetylbut-2-enedioate is sourced from PubChem (CID 72580897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).