ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate

C11H17F3O3 — CID 102638976

IUPACethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate
SMILESC=CC(C)(CCOCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H17F3O3/c1-4-10(3,9(15)17-5-2)6-7-16-8-11(12,13)14/h4H,1,5-8H2,2-3H3
InChIKeyAERVXVUCUBNJRK-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.71
Rot. Bonds7

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

ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate (PubChem CID 102638976) has the molecular formula C11H17F3O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate
PubChem CID102638976
Molecular FormulaC11H17F3O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate
SMILESC=CC(C)(CCOCC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H17F3O3/c1-4-10(3,9(15)17-5-2)6-7-16-8-11(12,13)14/h4H,1,5-8H2,2-3H3
InChIKeyAERVXVUCUBNJRK-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate?
The IUPAC name of ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate (CID 102638976) is ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate.
What is the SMILES notation for ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate?
The canonical SMILES for ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate is C=CC(C)(CCOCC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate?
The InChIKey is AERVXVUCUBNJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O3/c1-4-10(3,9(15)17-5-2)6-7-16-8-11(12,13)14/h4H,1,5-8H2,2-3H3.
What are the key properties of ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate?
ethyl 2-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate has a molecular weight of 254.25 g/mol, XLogP of 2.71, 7 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-(2,2,2-trifluoroethoxy)ethyl]but-3-enoate is sourced from PubChem (CID 102638976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).