4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid

C13H24O4Si — CID 54530427

IUPAC4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)C(CC[Si](C)(C)C)OC(=O)C=CC(=O)O
InChIInChI=1S/C13H24O4Si/c1-10(2)11(8-9-18(3,4)5)17-13(16)7-6-12(14)15/h6-7,10-11H,8-9H2,1-5H3,(H,14,15)
InChIKeyYWDBMCZFJHGYBD-UHFFFAOYSA-N
MW272.42 g/mol
LogP2.92
Rot. Bonds7

About 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid

4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 54530427) has the molecular formula C13H24O4Si and a molecular weight of 272.42 g/mol. Its IUPAC name is 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid
PubChem CID54530427
Molecular FormulaC13H24O4Si
Molecular Weight272.42 g/mol
Exact Mass272.14
IUPAC Name4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid
SMILESCC(C)C(CC[Si](C)(C)C)OC(=O)C=CC(=O)O
InChIInChI=1S/C13H24O4Si/c1-10(2)11(8-9-18(3,4)5)17-13(16)7-6-12(14)15/h6-7,10-11H,8-9H2,1-5H3,(H,14,15)
InChIKeyYWDBMCZFJHGYBD-UHFFFAOYSA-N
XLogP2.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)-5-trimethylsilylpentan-3-yl]oxybut-2-enoic acid
CID 54139346
(E)-4-(3-methylbutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88603317
4-oxo-4-(3-trimethylsilylpropoxy)but-2-enoic acid
CID 91126449
4-(1-hydroxy-2-methyltetradecan-3-yl)oxy-4-oxobut-2-enoic acid
CID 91550501
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxypropoxy]-4-oxobut-2-enoic acid
CID 6446969
(Z)-4-(3-aminobutan-2-yloxy)-4-oxobut-2-enoic acid
CID 88513418
(E)-4-(1-ethoxy-1-oxopropan-2-yl)oxy-4-oxobut-2-enoic acid
CID 135380311
(Z)-4-oxo-4-pentadecan-6-yloxybut-2-enoic acid
CID 88546152
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
(E)-4-decan-5-yloxy-4-oxobut-2-enoic acid
CID 22719389
4-octadecan-9-yloxy-4-oxobut-2-enoic acid
CID 54294336
(Z)-4-icosan-9-yloxy-4-oxobut-2-enoic acid
CID 122673358

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid (CID 54530427) is 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid is CC(C)C(CC[Si](C)(C)C)OC(=O)C=CC(=O)O.
What is the InChIKey of 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is YWDBMCZFJHGYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4Si/c1-10(2)11(8-9-18(3,4)5)17-13(16)7-6-12(14)15/h6-7,10-11H,8-9H2,1-5H3,(H,14,15).
What are the key properties of 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid?
4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 272.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1-trimethylsilylpentan-3-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54530427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).