3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid

C29H56O4Si — CID 54417831

IUPAC3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)CCCCCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C29H56O4Si/c1-5-8-11-17-22-34(23-18-12-9-6-2,24-19-13-10-7-3)25-20-15-14-16-21-33-29(32)27(4)26-28(30)31/h26H,5-25H2,1-4H3,(H,30,31)
InChIKeyVYRBMDSBOVQTBJ-UHFFFAOYSA-N
MW496.85 g/mol
LogP9.31
Rot. Bonds24

About 3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid

3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid (PubChem CID 54417831) has the molecular formula C29H56O4Si and a molecular weight of 496.85 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid
PubChem CID54417831
Molecular FormulaC29H56O4Si
Molecular Weight496.85 g/mol
Exact Mass496.39
IUPAC Name3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)CCCCCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C29H56O4Si/c1-5-8-11-17-22-34(23-18-12-9-6-2,24-19-13-10-7-3)25-20-15-14-16-21-33-29(32)27(4)26-28(30)31/h26H,5-25H2,1-4H3,(H,30,31)
InChIKeyVYRBMDSBOVQTBJ-UHFFFAOYSA-N
XLogP9.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 59.31
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-(6-trihexylsilylhexoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid (CID 54417831) is 3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid is CCCCCC[Si](CCCCCC)(CCCCCC)CCCCCCOC(=O)C(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid?
The InChIKey is VYRBMDSBOVQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4Si/c1-5-8-11-17-22-34(23-18-12-9-6-2,24-19-13-10-7-3)25-20-15-14-16-21-33-29(32)27(4)26-28(30)31/h26H,5-25H2,1-4H3,(H,30,31).
What are the key properties of 3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid?
3-methyl-4-oxo-4-(6-trihexylsilylhexoxy)but-2-enoic acid has a molecular weight of 496.85 g/mol, XLogP of 9.31, 24 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-(6-trihexylsilylhexoxy)but-2-enoic acid is sourced from PubChem (CID 54417831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).