ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate

C8H9F3O2 — CID 15864509

IUPACethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate
SMILESC=C/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-6(8(9,10)11)5-7(12)13-4-2/h3,5H,1,4H2,2H3/b6-5+
InChIKeyQZKVJQJUFRIXKD-AATRIKPKSA-N
MW194.15 g/mol
LogP2.22
Rot. Bonds3

About ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate

ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate (PubChem CID 15864509) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate
PubChem CID15864509
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Nameethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate
SMILESC=C/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-6(8(9,10)11)5-7(12)13-4-2/h3,5H,1,4H2,2H3/b6-5+
InChIKeyQZKVJQJUFRIXKD-AATRIKPKSA-N
XLogP2.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-(trifluoromethyl)crotonate
CID 5702870
Ethyl 4,4-difluoro-3-methylbut-2-enoate
CID 15930160
Ethyl 4,4,4-trifluoro-3-methylbut-2-enoate
CID 5838607
5-Methyl-sorbic Acid Ethyl Ester
CID 12277545
Ethyl 4-fluoro-3-methylpent-2-en-1-oate
CID 5702865
ethyl (2E)-6-methyl-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135007861
ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
CID 135056698
Ethyl 4,4,4-trifluoro-3-methyl-2-butenoate
CID 342470
(E)-3-(Trifluoromethyl)-2,5-hexadienoic acid ethyl ester
CID 11275789
(2E,4E)-4-Methyl-2,4-hexadienoic acid ethyl ester
CID 11275128
ethyl (2Z)-4,4-difluoro-3-methylbut-2-enoate
CID 15930159
2,2,2-Trifluoroethyl 3-methylbut-2-enoate
CID 86010225

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate (CID 15864509) is ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate is C=C/C(=C\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate?
The InChIKey is QZKVJQJUFRIXKD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-3-6(8(9,10)11)5-7(12)13-4-2/h3,5H,1,4H2,2H3/b6-5+.
What are the key properties of ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate?
ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate has a molecular weight of 194.15 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-3-(trifluoromethyl)penta-2,4-dienoate is sourced from PubChem (CID 15864509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).