ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate

C10H13F3O3 — CID 126703532

IUPACethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate
SMILESCCO/C=C/C(=C/C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-3-15-6-5-8(10(11,12)13)7-9(14)16-4-2/h5-7H,3-4H2,1-2H3/b6-5+,8-7-
InChIKeyNNSLSUFGHUCDFU-MDAAKZFYSA-N
MW238.20 g/mol
LogP2.59
Rot. Bonds5

About ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate

ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate (PubChem CID 126703532) has the molecular formula C10H13F3O3 and a molecular weight of 238.20 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate
PubChem CID126703532
Molecular FormulaC10H13F3O3
Molecular Weight238.20 g/mol
Exact Mass238.08
IUPAC Nameethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate
SMILESCCO/C=C/C(=C/C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H13F3O3/c1-3-15-6-5-8(10(11,12)13)7-9(14)16-4-2/h5-7H,3-4H2,1-2H3/b6-5+,8-7-
InChIKeyNNSLSUFGHUCDFU-MDAAKZFYSA-N
XLogP2.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate (CID 126703532) is ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate is CCO/C=C/C(=C/C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate?
The InChIKey is NNSLSUFGHUCDFU-MDAAKZFYSA-N. The full InChI is InChI=1S/C10H13F3O3/c1-3-15-6-5-8(10(11,12)13)7-9(14)16-4-2/h5-7H,3-4H2,1-2H3/b6-5+,8-7-.
What are the key properties of ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate?
ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate has a molecular weight of 238.20 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-5-ethoxy-3-(trifluoromethyl)penta-2,4-dienoate is sourced from PubChem (CID 126703532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).