ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate

C11H15F3O3 — CID 10562742

IUPACethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
SMILESC=CC(C)(C)C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-5-10(3,4)7(9(16)17-6-2)8(15)11(12,13)14/h5,7H,1,6H2,2-4H3
InChIKeyGTCIGICNUSOCFX-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.51
Rot. Bonds5

About ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate

ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate (PubChem CID 10562742) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
PubChem CID10562742
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nameethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
SMILESC=CC(C)(C)C(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-5-10(3,4)7(9(16)17-6-2)8(15)11(12,13)14/h5,7H,1,6H2,2-4H3
InChIKeyGTCIGICNUSOCFX-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate (CID 10562742) is ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate is C=CC(C)(C)C(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate?
The InChIKey is GTCIGICNUSOCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O3/c1-5-10(3,4)7(9(16)17-6-2)8(15)11(12,13)14/h5,7H,1,6H2,2-4H3.
What are the key properties of ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate?
ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate has a molecular weight of 252.23 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate is sourced from PubChem (CID 10562742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).