(E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid

C16H28O6Si — CID 141076155

IUPAC(E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H28O6Si/c1-10(2)23(11(3)4,12(5)6)22-15(19)9-21-16(20)13(7)8-14(17)18/h8,10-12H,9H2,1-7H3,(H,17,18)/b13-8+
InChIKeyFUAUIUKNOLICKH-MDWZMJQESA-N
MW344.48 g/mol
LogP3.28
Rot. Bonds8

About (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid

(E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid (PubChem CID 141076155) has the molecular formula C16H28O6Si and a molecular weight of 344.48 g/mol. Its IUPAC name is (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid
PubChem CID141076155
Molecular FormulaC16H28O6Si
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name(E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid
SMILESC/C(=C\C(=O)O)C(=O)OCC(=O)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C16H28O6Si/c1-10(2)23(11(3)4,12(5)6)22-15(19)9-21-16(20)13(7)8-14(17)18/h8,10-12H,9H2,1-7H3,(H,17,18)/b13-8+
InChIKeyFUAUIUKNOLICKH-MDWZMJQESA-N
XLogP3.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid (CID 141076155) is (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid is C/C(=C\C(=O)O)C(=O)OCC(=O)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid?
The InChIKey is FUAUIUKNOLICKH-MDWZMJQESA-N. The full InChI is InChI=1S/C16H28O6Si/c1-10(2)23(11(3)4,12(5)6)22-15(19)9-21-16(20)13(7)8-14(17)18/h8,10-12H,9H2,1-7H3,(H,17,18)/b13-8+.
What are the key properties of (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid?
(E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid has a molecular weight of 344.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-oxo-4-[2-oxo-2-tri(propan-2-yl)silyloxyethoxy]but-2-enoic acid is sourced from PubChem (CID 141076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).