5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid

C12H19F3O4Si — CID 91302118

IUPAC5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid
SMILESC[Si](C)(C)CCCOC(=O)C(=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3O4Si/c1-20(2,3)6-4-5-19-11(18)9(7-10(16)17)8-12(13,14)15/h7H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyXKEUNROKQUDFMA-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.22
Rot. Bonds7

About 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid

5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid (PubChem CID 91302118) has the molecular formula C12H19F3O4Si and a molecular weight of 312.36 g/mol. Its IUPAC name is 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid
PubChem CID91302118
Molecular FormulaC12H19F3O4Si
Molecular Weight312.36 g/mol
Exact Mass312.10
IUPAC Name5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid
SMILESC[Si](C)(C)CCCOC(=O)C(=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H19F3O4Si/c1-20(2,3)6-4-5-19-11(18)9(7-10(16)17)8-12(13,14)15/h7H,4-6,8H2,1-3H3,(H,16,17)
InChIKeyXKEUNROKQUDFMA-UHFFFAOYSA-N
XLogP3.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.22
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 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid?
The IUPAC name of 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid (CID 91302118) is 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid.
What is the SMILES notation for 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid?
The canonical SMILES for 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid is C[Si](C)(C)CCCOC(=O)C(=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid?
The InChIKey is XKEUNROKQUDFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4Si/c1-20(2,3)6-4-5-19-11(18)9(7-10(16)17)8-12(13,14)15/h7H,4-6,8H2,1-3H3,(H,16,17).
What are the key properties of 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid?
5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid has a molecular weight of 312.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-3-(3-trimethylsilylpropoxycarbonyl)pent-2-enoic acid is sourced from PubChem (CID 91302118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).