3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid

C8H12F2O5 — CID 87813435

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid
SMILESCC1(C)OCC(CC(F)(F)C(=O)OO)O1
InChIInChI=1S/C8H12F2O5/c1-7(2)13-4-5(14-7)3-8(9,10)6(11)15-12/h5,12H,3-4H2,1-2H3
InChIKeyLXQMOULRVSRGLO-UHFFFAOYSA-N
MW226.17 g/mol
LogP1.18
Rot. Bonds3

About 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid

3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid (PubChem CID 87813435) has the molecular formula C8H12F2O5 and a molecular weight of 226.17 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid
PubChem CID87813435
Molecular FormulaC8H12F2O5
Molecular Weight226.17 g/mol
Exact Mass226.07
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid
SMILESCC1(C)OCC(CC(F)(F)C(=O)OO)O1
InChIInChI=1S/C8H12F2O5/c1-7(2)13-4-5(14-7)3-8(9,10)6(11)15-12/h5,12H,3-4H2,1-2H3
InChIKeyLXQMOULRVSRGLO-UHFFFAOYSA-N
XLogP1.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid (CID 87813435) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid is CC1(C)OCC(CC(F)(F)C(=O)OO)O1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid?
The InChIKey is LXQMOULRVSRGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O5/c1-7(2)13-4-5(14-7)3-8(9,10)6(11)15-12/h5,12H,3-4H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid has a molecular weight of 226.17 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoropropaneperoxoic acid is sourced from PubChem (CID 87813435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).