3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one

C10H11F5O3 — CID 118482957

IUPAC3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1COC1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O3/c1-5(2)6(16)3-17-7-4-18-8(7)9(11,12)10(13,14)15/h7-8H,1,3-4H2,2H3
InChIKeyXPXLFKTXZUWTJJ-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.11
Rot. Bonds5

About 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one

3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one (PubChem CID 118482957) has the molecular formula C10H11F5O3 and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one.

Molecular Properties

Compound Name3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
PubChem CID118482957
Molecular FormulaC10H11F5O3
Molecular Weight274.19 g/mol
Exact Mass274.06
IUPAC Name3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one
SMILESC=C(C)C(=O)COC1COC1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F5O3/c1-5(2)6(16)3-17-7-4-18-8(7)9(11,12)10(13,14)15/h7-8H,1,3-4H2,2H3
InChIKeyXPXLFKTXZUWTJJ-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one?
The IUPAC name of 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one (CID 118482957) is 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one.
What is the SMILES notation for 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one?
The canonical SMILES for 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one is C=C(C)C(=O)COC1COC1C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one?
The InChIKey is XPXLFKTXZUWTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F5O3/c1-5(2)6(16)3-17-7-4-18-8(7)9(11,12)10(13,14)15/h7-8H,1,3-4H2,2H3.
What are the key properties of 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one?
3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one has a molecular weight of 274.19 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxybut-3-en-2-one is sourced from PubChem (CID 118482957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).