1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one

C8H9F5O2 — CID 78088573

IUPAC1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one
SMILESCCOC=C(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F5O2/c1-3-15-4-5(2)6(14)7(9,10)8(11,12)13/h4H,3H2,1-2H3
InChIKeyZOVBCJZQXJNBOU-UHFFFAOYSA-N
MW232.15 g/mol
LogP2.69
Rot. Bonds4

About 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one

1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one (PubChem CID 78088573) has the molecular formula C8H9F5O2 and a molecular weight of 232.15 g/mol. Its IUPAC name is 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one
PubChem CID78088573
Molecular FormulaC8H9F5O2
Molecular Weight232.15 g/mol
Exact Mass232.05
IUPAC Name1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one
SMILESCCOC=C(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F5O2/c1-3-15-4-5(2)6(14)7(9,10)8(11,12)13/h4H,3H2,1-2H3
InChIKeyZOVBCJZQXJNBOU-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 52.69
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-methylbut-3-en-2-one
CID 10997657
2,4-Pentanedione, 3-(ethoxymethylene)-1,1,1-trifluoro-
CID 4460492
3-(Ethoxymethylene)1,1,1-trifluropentan-2,4-dione
CID 6115942
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
1,1,1,5,5,5-Hexafluoro-3-(isobutoxymethylene)-2,4-pentanedione
CID 13418451
3-(Ethoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 13418450
3-(Butoxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 134830607
(1E)-1-Methoxy-2-methyl-1-penten-3-one
CID 12532648
Butyl-2-trifluoroacetylvinylether
CID 57121288
3-(Butan-2-yloxymethylidene)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 57195694
4-Ethoxy-1,1,1-trifluoro-3-methylbut-3-EN-2-one
CID 71346495
(3E)-4-Ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
CID 71501380

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one?
The IUPAC name of 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one (CID 78088573) is 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one.
What is the SMILES notation for 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one?
The canonical SMILES for 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one is CCOC=C(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one?
The InChIKey is ZOVBCJZQXJNBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O2/c1-3-15-4-5(2)6(14)7(9,10)8(11,12)13/h4H,3H2,1-2H3.
What are the key properties of 1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one?
1-ethoxy-4,4,5,5,5-pentafluoro-2-methylpent-1-en-3-one has a molecular weight of 232.15 g/mol, XLogP of 2.69, 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-pentafluoro-2-methylpent-1-en-3-one is sourced from PubChem (CID 78088573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).