1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one

C7H7F5O2 — CID 3729085

IUPAC1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESCCOC=CC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O2/c1-2-14-4-3-5(13)6(8,9)7(10,11)12/h3-4H,2H2,1H3
InChIKeyGJLCTHUCEKDZCK-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.30
Rot. Bonds4

About 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one

1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one (PubChem CID 3729085) has the molecular formula C7H7F5O2 and a molecular weight of 218.12 g/mol. Its IUPAC name is 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one.

Molecular Properties

Compound Name1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
PubChem CID3729085
Molecular FormulaC7H7F5O2
Molecular Weight218.12 g/mol
Exact Mass218.04
IUPAC Name1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESCCOC=CC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O2/c1-2-14-4-3-5(13)6(8,9)7(10,11)12/h3-4H,2H2,1H3
InChIKeyGJLCTHUCEKDZCK-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.30
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'}, {'alert_name': 'Perfluorinated_chain', '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-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
(E)-1-ethoxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-1-en-3-one
CID 11391038

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
The IUPAC name of 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one (CID 3729085) is 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one.
What is the SMILES notation for 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
The canonical SMILES for 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one is CCOC=CC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
The InChIKey is GJLCTHUCEKDZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O2/c1-2-14-4-3-5(13)6(8,9)7(10,11)12/h3-4H,2H2,1H3.
What are the key properties of 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one has a molecular weight of 218.12 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4,4,5,5,5-pentafluoropent-1-en-3-one is sourced from PubChem (CID 3729085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).