1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate

C9H16O4Si — CID 139675883

IUPAC1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[Si](C)(C)C
InChIInChI=1S/C9H16O4Si/c1-12-8(10)5-6-9(11)13-7-14(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyPOAXCADVODAJJT-AATRIKPKSA-N
MW216.31 g/mol
LogP1.14
Rot. Bonds4

About 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate

1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate (PubChem CID 139675883) has the molecular formula C9H16O4Si and a molecular weight of 216.31 g/mol. Its IUPAC name is 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
PubChem CID139675883
Molecular FormulaC9H16O4Si
Molecular Weight216.31 g/mol
Exact Mass216.08
IUPAC Name1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[Si](C)(C)C
InChIInChI=1S/C9H16O4Si/c1-12-8(10)5-6-9(11)13-7-14(2,3)4/h5-6H,7H2,1-4H3/b6-5+
InChIKeyPOAXCADVODAJJT-AATRIKPKSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.14
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'}

Analyze 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
4-O-[[methoxy(dimethyl)silyl]methyl] 1-O-methyl (E)-but-2-enedioate;4-O-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-dimethylsilyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(trihydroxysilylmethyl) (E)-but-2-enedioate
CID 159817323
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
1-O-methyl 4-O-[3-tris(trimethylsilyloxy)silylpropyl] but-2-enedioate
CID 54485160
4-O-(cyanomethyl) 1-O-methyl (Z)-but-2-enedioate
CID 101039707
4-O-[(E)-but-2-enyl] 1-O-methyl (Z)-but-2-enedioate
CID 102248901
CID 142476100
CID 142476100
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
dimethyl (Z)-but-2-enedioate;ethyl acetate
CID 174859797

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate (CID 139675883) is 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[Si](C)(C)C.
What is the InChIKey of 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate?
The InChIKey is POAXCADVODAJJT-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O4Si/c1-12-8(10)5-6-9(11)13-7-14(2,3)4/h5-6H,7H2,1-4H3/b6-5+.
What are the key properties of 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate?
1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate has a molecular weight of 216.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(trimethylsilylmethyl) (E)-but-2-enedioate is sourced from PubChem (CID 139675883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).