[4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate

C13H15F3O4 — CID 132507514

IUPAC[4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate
SMILESC=CCC1(OC(C)=O)C(=O)C(C(F)(F)F)=C1OC(C)C
InChIInChI=1S/C13H15F3O4/c1-5-6-12(20-8(4)17)10(18)9(13(14,15)16)11(12)19-7(2)3/h5,7H,1,6H2,2-4H3
InChIKeyRHAPKLRSTYBXAR-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.69
Rot. Bonds5

About [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate

[4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate (PubChem CID 132507514) has the molecular formula C13H15F3O4 and a molecular weight of 292.25 g/mol. Its IUPAC name is [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate.

Molecular Properties

Compound Name[4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate
PubChem CID132507514
Molecular FormulaC13H15F3O4
Molecular Weight292.25 g/mol
Exact Mass292.09
IUPAC Name[4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate
SMILESC=CCC1(OC(C)=O)C(=O)C(C(F)(F)F)=C1OC(C)C
InChIInChI=1S/C13H15F3O4/c1-5-6-12(20-8(4)17)10(18)9(13(14,15)16)11(12)19-7(2)3/h5,7H,1,6H2,2-4H3
InChIKeyRHAPKLRSTYBXAR-UHFFFAOYSA-N
XLogP2.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10561900
[2-methoxy-4-oxo-3-propan-2-yl-1-[(E)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10681391
4-Allyl-3,4-diethoxy-2-methylcyclobut-2-enone
CID 15272188

Frequently Asked Questions

What is the IUPAC name of [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate?
The IUPAC name of [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate (CID 132507514) is [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate.
What is the SMILES notation for [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate?
The canonical SMILES for [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate is C=CCC1(OC(C)=O)C(=O)C(C(F)(F)F)=C1OC(C)C.
What is the InChIKey of [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate?
The InChIKey is RHAPKLRSTYBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O4/c1-5-6-12(20-8(4)17)10(18)9(13(14,15)16)11(12)19-7(2)3/h5,7H,1,6H2,2-4H3.
What are the key properties of [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate?
[4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate has a molecular weight of 292.25 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate is sourced from PubChem (CID 132507514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).