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

C17H32O4Si — CID 54293986

IUPAC3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid
SMILESCCC[Si](CCC)(CCC)CCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C17H32O4Si/c1-5-10-22(11-6-2,12-7-3)13-8-9-21-17(20)15(4)14-16(18)19/h14H,5-13H2,1-4H3,(H,18,19)
InChIKeyRZMLKAOVXQZNEU-UHFFFAOYSA-N
MW328.53 g/mol
LogP4.63
Rot. Bonds12

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

3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid (PubChem CID 54293986) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is 3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid
PubChem CID54293986
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid
SMILESCCC[Si](CCC)(CCC)CCCOC(=O)C(C)=CC(=O)O
InChIInChI=1S/C17H32O4Si/c1-5-10-22(11-6-2,12-7-3)13-8-9-21-17(20)15(4)14-16(18)19/h14H,5-13H2,1-4H3,(H,18,19)
InChIKeyRZMLKAOVXQZNEU-UHFFFAOYSA-N
XLogP4.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.63
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-(3-tripropylsilylpropoxy)but-2-enoic acid?
The IUPAC name of 3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid (CID 54293986) is 3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid is CCC[Si](CCC)(CCC)CCCOC(=O)C(C)=CC(=O)O.
What is the InChIKey of 3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid?
The InChIKey is RZMLKAOVXQZNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-5-10-22(11-6-2,12-7-3)13-8-9-21-17(20)15(4)14-16(18)19/h14H,5-13H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid?
3-methyl-4-oxo-4-(3-tripropylsilylpropoxy)but-2-enoic acid has a molecular weight of 328.53 g/mol, XLogP of 4.63, 12 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-(3-tripropylsilylpropoxy)but-2-enoic acid is sourced from PubChem (CID 54293986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).