1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate

C16H28O6Si — CID 87706183

IUPAC1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H28O6Si/c1-11(2)23(12(3)4,13(5)6)22-16(19)10-21-15(18)9-8-14(17)20-7/h8-9,11-13H,10H2,1-7H3/b9-8+
InChIKeyMMWAVTOZMBDKDL-CMDGGOBGSA-N
MW344.48 g/mol
LogP2.98
Rot. Bonds8

About 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate

1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate (PubChem CID 87706183) has the molecular formula C16H28O6Si and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate
PubChem CID87706183
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H28O6Si/c1-11(2)23(12(3)4,13(5)6)22-16(19)10-21-15(18)9-8-14(17)20-7/h8-9,11-13H,10H2,1-7H3/b9-8+
InChIKeyMMWAVTOZMBDKDL-CMDGGOBGSA-N
XLogP2.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate (CID 87706183) is 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(=O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate?
The InChIKey is MMWAVTOZMBDKDL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H28O6Si/c1-11(2)23(12(3)4,13(5)6)22-16(19)10-21-15(18)9-8-14(17)20-7/h8-9,11-13H,10H2,1-7H3/b9-8+.
What are the key properties of 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate has a molecular weight of 344.48 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] (E)-but-2-enedioate is sourced from PubChem (CID 87706183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).