ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate

C10H13F3O2 — CID 135056698

IUPACethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
SMILESC/C=C/C/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+,8-7+
InChIKeyZFHXFJKVKFFNPC-VSAQMIDASA-N
MW222.21 g/mol
LogP3.00
Rot. Bonds4

About ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate

ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate (PubChem CID 135056698) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate.

Molecular Properties

Compound Nameethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
PubChem CID135056698
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Nameethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate
SMILESC/C=C/C/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+,8-7+
InChIKeyZFHXFJKVKFFNPC-VSAQMIDASA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate?
The IUPAC name of ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate (CID 135056698) is ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate.
What is the SMILES notation for ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate?
The canonical SMILES for ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate is C/C=C/C/C(=C\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate?
The InChIKey is ZFHXFJKVKFFNPC-VSAQMIDASA-N. The full InChI is InChI=1S/C10H13F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h3,5,7H,4,6H2,1-2H3/b5-3+,8-7+.
What are the key properties of ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate?
ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate has a molecular weight of 222.21 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5E)-3-(trifluoromethyl)hepta-2,5-dienoate is sourced from PubChem (CID 135056698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).