ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate

C9H11F3O3 — CID 91926112

IUPACethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
SMILESC=CC(=O)CC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-3-6(13)5-7(9(10,11)12)8(14)15-4-2/h3,7H,1,4-5H2,2H3
InChIKeyBWRWVDGWESJSDJ-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.87
Rot. Bonds5

About ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate

ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate (PubChem CID 91926112) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
PubChem CID91926112
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Nameethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate
SMILESC=CC(=O)CC(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C9H11F3O3/c1-3-6(13)5-7(9(10,11)12)8(14)15-4-2/h3,7H,1,4-5H2,2H3
InChIKeyBWRWVDGWESJSDJ-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate?
The IUPAC name of ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate (CID 91926112) is ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate.
What is the SMILES notation for ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate?
The canonical SMILES for ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate is C=CC(=O)CC(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate?
The InChIKey is BWRWVDGWESJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c1-3-6(13)5-7(9(10,11)12)8(14)15-4-2/h3,7H,1,4-5H2,2H3.
What are the key properties of ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate?
ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate has a molecular weight of 224.18 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(trifluoromethyl)hex-5-enoate is sourced from PubChem (CID 91926112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).