ethyl (E)-3-(trifluoromethyl)hept-2-enoate

C10H15F3O2 — CID 13418029

IUPACethyl (E)-3-(trifluoromethyl)hept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h7H,3-6H2,1-2H3/b8-7+
InChIKeyYVFUPGSLHICLGL-BQYQJAHWSA-N
MW224.22 g/mol
LogP3.23
Rot. Bonds5

About ethyl (E)-3-(trifluoromethyl)hept-2-enoate

ethyl (E)-3-(trifluoromethyl)hept-2-enoate (PubChem CID 13418029) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl (E)-3-(trifluoromethyl)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(trifluoromethyl)hept-2-enoate
PubChem CID13418029
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Nameethyl (E)-3-(trifluoromethyl)hept-2-enoate
SMILESCCCC/C(=C\C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H15F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h7H,3-6H2,1-2H3/b8-7+
InChIKeyYVFUPGSLHICLGL-BQYQJAHWSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(trifluoromethyl)hept-2-enoate?
The IUPAC name of ethyl (E)-3-(trifluoromethyl)hept-2-enoate (CID 13418029) is ethyl (E)-3-(trifluoromethyl)hept-2-enoate.
What is the SMILES notation for ethyl (E)-3-(trifluoromethyl)hept-2-enoate?
The canonical SMILES for ethyl (E)-3-(trifluoromethyl)hept-2-enoate is CCCC/C(=C\C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (E)-3-(trifluoromethyl)hept-2-enoate?
The InChIKey is YVFUPGSLHICLGL-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H15F3O2/c1-3-5-6-8(10(11,12)13)7-9(14)15-4-2/h7H,3-6H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-3-(trifluoromethyl)hept-2-enoate?
ethyl (E)-3-(trifluoromethyl)hept-2-enoate has a molecular weight of 224.22 g/mol, XLogP of 3.23, 5 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-enoate is sourced from PubChem (CID 13418029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).