tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate

C10H15F3O2 — CID 123661596

IUPACtert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate
SMILESCC(C=CC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-7(10(11,12)13)5-6-8(14)15-9(2,3)4/h5-7H,1-4H3
InChIKeyWTDSEZUJCLFVRC-UHFFFAOYSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate

tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate (PubChem CID 123661596) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate.

Molecular Properties

Compound Nametert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate
PubChem CID123661596
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nametert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate
SMILESCC(C=CC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-7(10(11,12)13)5-6-8(14)15-9(2,3)4/h5-7H,1-4H3
InChIKeyWTDSEZUJCLFVRC-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate?
The IUPAC name of tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate (CID 123661596) is tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate.
What is the SMILES notation for tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate?
The canonical SMILES for tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate is CC(C=CC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate?
The InChIKey is WTDSEZUJCLFVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-7(10(11,12)13)5-6-8(14)15-9(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate?
tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate has a molecular weight of 224.22 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5,5-trifluoro-4-methylpent-2-enoate is sourced from PubChem (CID 123661596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).