ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate

C11H17F3O2 — CID 138473206

IUPACethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
SMILESC=C(C)CC(C)(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H17F3O2/c1-5-16-9(15)10(4,6-8(2)3)7-11(12,13)14/h2,5-7H2,1,3-4H3
InChIKeyOFVCKCGVVZOSJQ-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.47
Rot. Bonds5

About ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate

ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate (PubChem CID 138473206) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
PubChem CID138473206
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Nameethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate
SMILESC=C(C)CC(C)(CC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H17F3O2/c1-5-16-9(15)10(4,6-8(2)3)7-11(12,13)14/h2,5-7H2,1,3-4H3
InChIKeyOFVCKCGVVZOSJQ-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The IUPAC name of ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate (CID 138473206) is ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate.
What is the SMILES notation for ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The canonical SMILES for ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate is C=C(C)CC(C)(CC(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
The InChIKey is OFVCKCGVVZOSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-5-16-9(15)10(4,6-8(2)3)7-11(12,13)14/h2,5-7H2,1,3-4H3.
What are the key properties of ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate?
ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate has a molecular weight of 238.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-2-(2,2,2-trifluoroethyl)pent-4-enoate is sourced from PubChem (CID 138473206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).