tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate

C12H16F6O3 — CID 20756304

IUPACtert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate
SMILESC=CCC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O3/c1-5-6-10(11(13,14)15,12(16,17)18)20-7-8(19)21-9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyYKLNBAKZIKYNPF-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.78
Rot. Bonds5

About tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate

tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate (PubChem CID 20756304) has the molecular formula C12H16F6O3 and a molecular weight of 322.25 g/mol. Its IUPAC name is tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate
PubChem CID20756304
Molecular FormulaC12H16F6O3
Molecular Weight322.25 g/mol
Exact Mass322.10
IUPAC Nametert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate
SMILESC=CCC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H16F6O3/c1-5-6-10(11(13,14)15,12(16,17)18)20-7-8(19)21-9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyYKLNBAKZIKYNPF-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate (CID 20756304) is tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate is C=CCC(OCC(=O)OC(C)(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate?
The InChIKey is YKLNBAKZIKYNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O3/c1-5-6-10(11(13,14)15,12(16,17)18)20-7-8(19)21-9(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate?
tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate has a molecular weight of 322.25 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyacetate is sourced from PubChem (CID 20756304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).