2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one

C11H13F5O3 — CID 118482941

IUPAC2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
SMILESC=C(C)C(=O)C(C)OC1COC1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5O3/c1-5(2)8(17)6(3)19-7-4-18-9(7)10(12,13)11(14,15)16/h6-7,9H,1,4H2,2-3H3
InChIKeyREKDTDIYKDDXRB-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.50
Rot. Bonds5

About 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one

2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one (PubChem CID 118482941) has the molecular formula C11H13F5O3 and a molecular weight of 288.21 g/mol. Its IUPAC name is 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
PubChem CID118482941
Molecular FormulaC11H13F5O3
Molecular Weight288.21 g/mol
Exact Mass288.08
IUPAC Name2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one
SMILESC=C(C)C(=O)C(C)OC1COC1C(F)(F)C(F)(F)F
InChIInChI=1S/C11H13F5O3/c1-5(2)8(17)6(3)19-7-4-18-9(7)10(12,13)11(14,15)16/h6-7,9H,1,4H2,2-3H3
InChIKeyREKDTDIYKDDXRB-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.50
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 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one?
The IUPAC name of 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one (CID 118482941) is 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one.
What is the SMILES notation for 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one?
The canonical SMILES for 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one is C=C(C)C(=O)C(C)OC1COC1C(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one?
The InChIKey is REKDTDIYKDDXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O3/c1-5(2)8(17)6(3)19-7-4-18-9(7)10(12,13)11(14,15)16/h6-7,9H,1,4H2,2-3H3.
What are the key properties of 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one?
2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one has a molecular weight of 288.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(1,1,2,2,2-pentafluoroethyl)oxetan-3-yl]oxypent-1-en-3-one is sourced from PubChem (CID 118482941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).