tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate

C16H17F3O4 — CID 166736466

IUPACtert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate
SMILESC=Cc1cc(C(=O)OC(C)(C)C)c(OC(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3O4/c1-6-10-7-11(14(21)23-15(3,4)5)13(22-9(2)20)12(8-10)16(17,18)19/h6-8H,1H2,2-5H3
InChIKeyDYDJXYCZSUJISL-UHFFFAOYSA-N
MW330.30 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate

tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate (PubChem CID 166736466) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate
PubChem CID166736466
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Nametert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate
SMILESC=Cc1cc(C(=O)OC(C)(C)C)c(OC(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H17F3O4/c1-6-10-7-11(14(21)23-15(3,4)5)13(22-9(2)20)12(8-10)16(17,18)19/h6-8H,1H2,2-5H3
InChIKeyDYDJXYCZSUJISL-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate?
The IUPAC name of tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate (CID 166736466) is tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate is C=Cc1cc(C(=O)OC(C)(C)C)c(OC(C)=O)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate?
The InChIKey is DYDJXYCZSUJISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-6-10-7-11(14(21)23-15(3,4)5)13(22-9(2)20)12(8-10)16(17,18)19/h6-8H,1H2,2-5H3.
What are the key properties of tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate?
tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate has a molecular weight of 330.30 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyloxy-5-ethenyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 166736466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).