ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate

C10H11F3O2 — CID 135056627

IUPACethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate
SMILESCC#CC/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H11F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h7H,4,6H2,1-2H3/b8-7+
InChIKeyQFYRORACVLTOGV-BQYQJAHWSA-N
MW220.19 g/mol
LogP2.45
Rot. Bonds3

About ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate

ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate (PubChem CID 135056627) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate.

Molecular Properties

Compound Nameethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate
PubChem CID135056627
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Nameethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate
SMILESCC#CC/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H11F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h7H,4,6H2,1-2H3/b8-7+
InChIKeyQFYRORACVLTOGV-BQYQJAHWSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate?
The IUPAC name of ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate (CID 135056627) is ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate.
What is the SMILES notation for ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate?
The canonical SMILES for ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate is CC#CC/C(=C\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate?
The InChIKey is QFYRORACVLTOGV-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H11F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h7H,4,6H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate?
ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate has a molecular weight of 220.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(trifluoromethyl)hept-2-en-5-ynoate is sourced from PubChem (CID 135056627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).