tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate

C10H15F3O2 — CID 90087791

IUPACtert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate
SMILESCC(/C=C/C(=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/b6-5+
InChIKeyWTDSEZUJCLFVRC-AATRIKPKSA-N
MW224.22 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate

tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate (PubChem CID 90087791) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate
PubChem CID90087791
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nametert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate
SMILESCC(/C=C/C(=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/b6-5+
InChIKeyWTDSEZUJCLFVRC-AATRIKPKSA-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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Related Compounds

Tert-butyl 4,4,4-trifluorobut-2-enoate
CID 54768627
Ethyl 5,5,5-trifluoropent-2-enoate
CID 15104041
(Z)-4,4,4-Trifluoro-2-butenoic acid tert-butyl ester
CID 101957371
tert-butyl (E)-4-fluoro-3-methylpent-2-enoate
CID 23234209
tert-butyl (Z)-4-fluoro-3-methylpent-2-enoate
CID 23234210
tert-butyl (E)-pent-2-enoate
CID 5463546
t-butyl(E)-2,6-heptadienoate
CID 10986921
tert-Butyl hex-2-enoate
CID 11159574
2-Pentenoic acid, 4-methyl-, 1,1-dimethylethyl ester, (E)-
CID 11745070
CID 71354133
CID 71354133
(E)-Ethyl 6,6,6-trifluorohex-2-enoate
CID 21666955
Ethyl 6,6,6-trifluorohex-2-enoate
CID 53961854

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate?
The IUPAC name of tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate (CID 90087791) is tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate?
The canonical SMILES for tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate is CC(/C=C/C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate?
The InChIKey is WTDSEZUJCLFVRC-AATRIKPKSA-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/b6-5+.
What are the key properties of tert-butyl (E)-5,5,5-trifluoro-4-methylpent-2-enoate?
tert-butyl (E)-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 (E)-5,5,5-trifluoro-4-methylpent-2-enoate is sourced from PubChem (CID 90087791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).