(E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one

C7H9F3O2 — CID 22925301

IUPAC(E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
SMILESCCO/C=C/C(=O)CC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-12-4-3-6(11)5-7(8,9)10/h3-4H,2,5H2,1H3/b4-3+
InChIKeyXOAYQKJZCAYIRA-ONEGZZNKSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds4

About (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one

(E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one (PubChem CID 22925301) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
PubChem CID22925301
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Name(E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one
SMILESCCO/C=C/C(=O)CC(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-2-12-4-3-6(11)5-7(8,9)10/h3-4H,2,5H2,1H3/b4-3+
InChIKeyXOAYQKJZCAYIRA-ONEGZZNKSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 5709222
(E)-1-Ethoxy-4,4,5,5,6,6,6-heptafluoro-1-hexene-3-one
CID 15814699
1-Ethoxy-4,4,5,5,6,6,6-heptafluorohex-1-en-3-one
CID 53826281
4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
CID 2780395
(3E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one
CID 5709626
(3E)-4-ethoxy-1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 10997657
(3E)-4-ethoxy-1,1-difluorobut-3-en-2-one
CID 15892723
(Z)-4-Ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 13418448
(1E)-1-ethoxy-4,4-difluoropent-1-en-3-one
CID 22473527
3-Buten-2-one, 4-butoxy-1,1,1-trifluoro-, (3E)-
CID 2782641
1,1,1-Trifluoro-4-methoxy-3-butene-2-one
CID 17804658
1,1,1-Trifluoro-4-methoxy-3-buten-2-one
CID 53727336

Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one?
The IUPAC name of (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one (CID 22925301) is (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one.
What is the SMILES notation for (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one?
The canonical SMILES for (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one is CCO/C=C/C(=O)CC(F)(F)F.
What is the InChIKey of (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one?
The InChIKey is XOAYQKJZCAYIRA-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-2-12-4-3-6(11)5-7(8,9)10/h3-4H,2,5H2,1H3/b4-3+.
What are the key properties of (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one?
(E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one has a molecular weight of 182.14 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-5,5,5-trifluoropent-1-en-3-one is sourced from PubChem (CID 22925301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).