ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate

C11H13F3O3 — CID 11196021

IUPACethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate
SMILESCCOC(=O)/C=C(\C(=O)C=C(C)C)C(F)(F)F
InChIInChI=1S/C11H13F3O3/c1-4-17-10(16)6-8(11(12,13)14)9(15)5-7(2)3/h5-6H,4H2,1-3H3/b8-6+
InChIKeyPZALGUZBGHJUEV-SOFGYWHQSA-N
MW250.22 g/mol
LogP2.57
Rot. Bonds4

About ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate

ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate (PubChem CID 11196021) has the molecular formula C11H13F3O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate
PubChem CID11196021
Molecular FormulaC11H13F3O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Nameethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate
SMILESCCOC(=O)/C=C(\C(=O)C=C(C)C)C(F)(F)F
InChIInChI=1S/C11H13F3O3/c1-4-17-10(16)6-8(11(12,13)14)9(15)5-7(2)3/h5-6H,4H2,1-3H3/b8-6+
InChIKeyPZALGUZBGHJUEV-SOFGYWHQSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
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ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
CID 89438203
ethyl (2E,5E)-6,10-dimethyl-3-(trifluoromethyl)undeca-2,5,9-trienoate
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CID 15002816

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate?
The IUPAC name of ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate (CID 11196021) is ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate.
What is the SMILES notation for ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate?
The canonical SMILES for ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate is CCOC(=O)/C=C(\C(=O)C=C(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate?
The InChIKey is PZALGUZBGHJUEV-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H13F3O3/c1-4-17-10(16)6-8(11(12,13)14)9(15)5-7(2)3/h5-6H,4H2,1-3H3/b8-6+.
What are the key properties of ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate?
ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate has a molecular weight of 250.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate is sourced from PubChem (CID 11196021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).