3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid

C25H48O4Si — CID 54082138

IUPAC3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid
SMILESCCCCC[Si](CCCCC)(CCCCC)CCCCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C25H48O4Si/c1-5-8-13-18-30(19-14-9-6-2,20-15-10-7-3)21-16-11-12-17-29-25(28)23(4)22-24(26)27/h22H,5-21H2,1-4H3,(H,26,27)
InChIKeyMNWCEJLSVADHQB-UHFFFAOYSA-N
MW440.74 g/mol
LogP7.75
Rot. Bonds20

About 3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid

3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid (PubChem CID 54082138) has the molecular formula C25H48O4Si and a molecular weight of 440.74 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid
PubChem CID54082138
Molecular FormulaC25H48O4Si
Molecular Weight440.74 g/mol
Exact Mass440.33
IUPAC Name3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid
SMILESCCCCC[Si](CCCCC)(CCCCC)CCCCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C25H48O4Si/c1-5-8-13-18-30(19-14-9-6-2,20-15-10-7-3)21-16-11-12-17-29-25(28)23(4)22-24(26)27/h22H,5-21H2,1-4H3,(H,26,27)
InChIKeyMNWCEJLSVADHQB-UHFFFAOYSA-N
XLogP7.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 57.75
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-(5-tripentylsilylpentoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid (CID 54082138) is 3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid is CCCCC[Si](CCCCC)(CCCCC)CCCCCOC(=O)C(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid?
The InChIKey is MNWCEJLSVADHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4Si/c1-5-8-13-18-30(19-14-9-6-2,20-15-10-7-3)21-16-11-12-17-29-25(28)23(4)22-24(26)27/h22H,5-21H2,1-4H3,(H,26,27).
What are the key properties of 3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid?
3-methyl-4-oxo-4-(5-tripentylsilylpentoxy)but-2-enoic acid has a molecular weight of 440.74 g/mol, XLogP of 7.75, 20 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-(5-tripentylsilylpentoxy)but-2-enoic acid is sourced from PubChem (CID 54082138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).