tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate

C10H15F3O3 — CID 86668365

IUPACtert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
SMILESC=CC(OCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7H,1,6H2,2-4H3
InChIKeyMWUCVUDHOLYUAM-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate

tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate (PubChem CID 86668365) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
PubChem CID86668365
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Nametert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate
SMILESC=CC(OCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7H,1,6H2,2-4H3
InChIKeyMWUCVUDHOLYUAM-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.46
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-trifluorobut-3-en-2-yloxy)acetate?
The IUPAC name of tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate (CID 86668365) is tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate.
What is the SMILES notation for tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate?
The canonical SMILES for tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate is C=CC(OCC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate?
The InChIKey is MWUCVUDHOLYUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7H,1,6H2,2-4H3.
What are the key properties of tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate?
tert-butyl 2-(1,1,1-trifluorobut-3-en-2-yloxy)acetate has a molecular weight of 240.22 g/mol, XLogP of 2.46, 4 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-trifluorobut-3-en-2-yloxy)acetate is sourced from PubChem (CID 86668365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).