3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid

C13H24F2O5Si — CID 19930561

IUPAC3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid
SMILESCCC1(CC)OCC(C(O[Si](C)(C)C)C(F)(F)C(=O)O)O1
InChIInChI=1S/C13H24F2O5Si/c1-6-12(7-2)18-8-9(19-12)10(20-21(3,4)5)13(14,15)11(16)17/h9-10H,6-8H2,1-5H3,(H,16,17)
InChIKeyAUYPXCXWWVJJBN-UHFFFAOYSA-N
MW326.41 g/mol
LogP2.86
Rot. Bonds7

About 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid

3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid (PubChem CID 19930561) has the molecular formula C13H24F2O5Si and a molecular weight of 326.41 g/mol. Its IUPAC name is 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid.

Molecular Properties

Compound Name3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid
PubChem CID19930561
Molecular FormulaC13H24F2O5Si
Molecular Weight326.41 g/mol
Exact Mass326.14
IUPAC Name3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid
SMILESCCC1(CC)OCC(C(O[Si](C)(C)C)C(F)(F)C(=O)O)O1
InChIInChI=1S/C13H24F2O5Si/c1-6-12(7-2)18-8-9(19-12)10(20-21(3,4)5)13(14,15)11(16)17/h9-10H,6-8H2,1-5H3,(H,16,17)
InChIKeyAUYPXCXWWVJJBN-UHFFFAOYSA-N
XLogP2.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid?
The IUPAC name of 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid (CID 19930561) is 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid.
What is the SMILES notation for 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid?
The canonical SMILES for 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid is CCC1(CC)OCC(C(O[Si](C)(C)C)C(F)(F)C(=O)O)O1.
What is the InChIKey of 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid?
The InChIKey is AUYPXCXWWVJJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O5Si/c1-6-12(7-2)18-8-9(19-12)10(20-21(3,4)5)13(14,15)11(16)17/h9-10H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid?
3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid has a molecular weight of 326.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-trimethylsilyloxypropanoic acid is sourced from PubChem (CID 19930561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).