3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one

C8H8F4O3 — CID 118482929

IUPAC3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1C(F)(F)OC1(F)F
InChIInChI=1S/C8H8F4O3/c1-4(2)5(13)3-14-6-7(9,10)15-8(6,11)12/h6H,1,3H2,2H3
InChIKeyVQYZVBGBGXTMKG-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.73
Rot. Bonds4

About 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one

3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one (PubChem CID 118482929) has the molecular formula C8H8F4O3 and a molecular weight of 228.14 g/mol. Its IUPAC name is 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one
PubChem CID118482929
Molecular FormulaC8H8F4O3
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1C(F)(F)OC1(F)F
InChIInChI=1S/C8H8F4O3/c1-4(2)5(13)3-14-6-7(9,10)15-8(6,11)12/h6H,1,3H2,2H3
InChIKeyVQYZVBGBGXTMKG-UHFFFAOYSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one?
The IUPAC name of 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one (CID 118482929) is 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one?
The canonical SMILES for 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one is C=C(C)C(=O)COC1C(F)(F)OC1(F)F.
What is the InChIKey of 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one?
The InChIKey is VQYZVBGBGXTMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4O3/c1-4(2)5(13)3-14-6-7(9,10)15-8(6,11)12/h6H,1,3H2,2H3.
What are the key properties of 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one?
3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one has a molecular weight of 228.14 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,4,4-tetrafluorooxetan-3-yl)oxybut-3-en-2-one is sourced from PubChem (CID 118482929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).