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

C10H13F3O3 — CID 118482988

IUPAC2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
SMILESC=C(C)C(=O)C(C)OC1COC1C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-5(2)8(14)6(3)16-7-4-15-9(7)10(11,12)13/h6-7,9H,1,4H2,2-3H3
InChIKeyPTXIRSCQWJRUKZ-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.87
Rot. Bonds4

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

2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one (PubChem CID 118482988) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
PubChem CID118482988
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Name2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one
SMILESC=C(C)C(=O)C(C)OC1COC1C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-5(2)8(14)6(3)16-7-4-15-9(7)10(11,12)13/h6-7,9H,1,4H2,2-3H3
InChIKeyPTXIRSCQWJRUKZ-UHFFFAOYSA-N
XLogP1.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.87
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 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one?
The IUPAC name of 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one (CID 118482988) is 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one.
What is the SMILES notation for 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one?
The canonical SMILES for 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one is C=C(C)C(=O)C(C)OC1COC1C(F)(F)F.
What is the InChIKey of 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one?
The InChIKey is PTXIRSCQWJRUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-5(2)8(14)6(3)16-7-4-15-9(7)10(11,12)13/h6-7,9H,1,4H2,2-3H3.
What are the key properties of 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one?
2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one has a molecular weight of 238.20 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(trifluoromethyl)oxetan-3-yl]oxypent-1-en-3-one is sourced from PubChem (CID 118482988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).