ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate

C7H7F3O3 — CID 155607687

IUPACethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate
SMILESCCOC(=O)/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-2-13-6(12)4-3-5(11)7(8,9)10/h3-4H,2H2,1H3/b4-3+
InChIKeyJNOLHQZKHUWIAM-ONEGZZNKSA-N
MW196.12 g/mol
LogP1.24
Rot. Bonds3

About ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate

ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate (PubChem CID 155607687) has the molecular formula C7H7F3O3 and a molecular weight of 196.12 g/mol. Its IUPAC name is ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate
PubChem CID155607687
Molecular FormulaC7H7F3O3
Molecular Weight196.12 g/mol
Exact Mass196.03
IUPAC Nameethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate
SMILESCCOC(=O)/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C7H7F3O3/c1-2-13-6(12)4-3-5(11)7(8,9)10/h3-4H,2H2,1H3/b4-3+
InChIKeyJNOLHQZKHUWIAM-ONEGZZNKSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.12
LogP ≤ 51.24
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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Related Compounds

Ethyl (2E)-4,4,4-trifluoro-2-butenoate
CID 5371261
Ethylacetylacrylate
CID 5708553
diethyl (E,E)-4-oxohepta-2,5-diene-1,7-dioate
CID 10922203
Methyl 4,4,5,5,6,6,6-heptafluoro-2-hexenoate
CID 71420998
Ethyl 4,4,4-trifluorobut-2-enoate
CID 141226
Ethyl 5,5,5-trifluoropent-2-enoate
CID 15104041
Ethyl (2E)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 131853136
Ethyl 4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 154120336
4,4,4-Trifluoroisocrotonic acid ethyl ester
CID 13059337
propan-2-yl (E)-4-oxopent-2-enoate
CID 131248599
diethyl (E)-4,4-difluoropent-2-enedioate
CID 15651595
5-(Trifluoromethyl)furan-2(5H)-one
CID 10419364

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate?
The IUPAC name of ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate (CID 155607687) is ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate?
The canonical SMILES for ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate is CCOC(=O)/C=C/C(=O)C(F)(F)F.
What is the InChIKey of ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate?
The InChIKey is JNOLHQZKHUWIAM-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H7F3O3/c1-2-13-6(12)4-3-5(11)7(8,9)10/h3-4H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate?
ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate has a molecular weight of 196.12 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5,5,5-trifluoro-4-oxopent-2-enoate is sourced from PubChem (CID 155607687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).