ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate

C10H15F3O3 — CID 102639366

IUPACethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate
SMILESC=CC(C)(CCOC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O3/c1-4-9(3,8(14)15-5-2)6-7-16-10(11,12)13/h4H,1,5-7H2,2-3H3
InChIKeyZPBSUGIZBZQCOJ-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.67
Rot. Bonds6

About ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate

ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate (PubChem CID 102639366) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate
PubChem CID102639366
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Nameethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate
SMILESC=CC(C)(CCOC(F)(F)F)C(=O)OCC
InChIInChI=1S/C10H15F3O3/c1-4-9(3,8(14)15-5-2)6-7-16-10(11,12)13/h4H,1,5-7H2,2-3H3
InChIKeyZPBSUGIZBZQCOJ-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.67
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 ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate?
The IUPAC name of ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate (CID 102639366) is ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate?
The canonical SMILES for ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate is C=CC(C)(CCOC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate?
The InChIKey is ZPBSUGIZBZQCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-4-9(3,8(14)15-5-2)6-7-16-10(11,12)13/h4H,1,5-7H2,2-3H3.
What are the key properties of ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate?
ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate has a molecular weight of 240.22 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[2-(trifluoromethoxy)ethyl]but-3-enoate is sourced from PubChem (CID 102639366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).