3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid

C21H40O4Si — CID 54547262

IUPAC3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
SMILESCCCC[Si](CCCC)(CCCC)CCCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C21H40O4Si/c1-5-8-14-26(15-9-6-2,16-10-7-3)17-12-11-13-25-21(24)19(4)18-20(22)23/h18H,5-17H2,1-4H3,(H,22,23)
InChIKeyZHJUXPNGRVRZSA-UHFFFAOYSA-N
MW384.63 g/mol
LogP6.19
Rot. Bonds16

About 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid

3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid (PubChem CID 54547262) has the molecular formula C21H40O4Si and a molecular weight of 384.63 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
PubChem CID54547262
Molecular FormulaC21H40O4Si
Molecular Weight384.63 g/mol
Exact Mass384.27
IUPAC Name3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid
SMILESCCCC[Si](CCCC)(CCCC)CCCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C21H40O4Si/c1-5-8-14-26(15-9-6-2,16-10-7-3)17-12-11-13-25-21(24)19(4)18-20(22)23/h18H,5-17H2,1-4H3,(H,22,23)
InChIKeyZHJUXPNGRVRZSA-UHFFFAOYSA-N
XLogP6.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.63
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid (CID 54547262) is 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid is CCCC[Si](CCCC)(CCCC)CCCCOC(=O)C(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid?
The InChIKey is ZHJUXPNGRVRZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4Si/c1-5-8-14-26(15-9-6-2,16-10-7-3)17-12-11-13-25-21(24)19(4)18-20(22)23/h18H,5-17H2,1-4H3,(H,22,23).
What are the key properties of 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid?
3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid has a molecular weight of 384.63 g/mol, XLogP of 6.19, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-4-(4-tributylsilylbutoxy)but-2-enoic acid is sourced from PubChem (CID 54547262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).