ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate

C9H13F3O3 — CID 146583096

IUPACethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate
SMILESCCOC(=O)C(C)OC/C=C/C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-14-8(13)7(2)15-6-4-5-9(10,11)12/h4-5,7H,3,6H2,1-2H3/b5-4+
InChIKeyFBOADYWSGRUJKQ-SNAWJCMRSA-N
MW226.19 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate

ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate (PubChem CID 146583096) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate
PubChem CID146583096
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Nameethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate
SMILESCCOC(=O)C(C)OC/C=C/C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-3-14-8(13)7(2)15-6-4-5-9(10,11)12/h4-5,7H,3,6H2,1-2H3/b5-4+
InChIKeyFBOADYWSGRUJKQ-SNAWJCMRSA-N
XLogP2.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate?
The IUPAC name of ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate (CID 146583096) is ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate.
What is the SMILES notation for ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate?
The canonical SMILES for ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate is CCOC(=O)C(C)OC/C=C/C(F)(F)F.
What is the InChIKey of ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate?
The InChIKey is FBOADYWSGRUJKQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-3-14-8(13)7(2)15-6-4-5-9(10,11)12/h4-5,7H,3,6H2,1-2H3/b5-4+.
What are the key properties of ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate?
ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate has a molecular weight of 226.19 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-4,4,4-trifluorobut-2-enoxy]propanoate is sourced from PubChem (CID 146583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).