1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one

C9H9F7O2 — CID 78088574

IUPAC1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one
SMILESCCOC=C(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O2/c1-3-18-4-5(2)6(17)7(10,11)8(12,13)9(14,15)16/h4H,3H2,1-2H3
InChIKeyFKBIOFNKQLAHOT-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.33
Rot. Bonds5

About 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one

1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one (PubChem CID 78088574) has the molecular formula C9H9F7O2 and a molecular weight of 282.16 g/mol. Its IUPAC name is 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one
PubChem CID78088574
Molecular FormulaC9H9F7O2
Molecular Weight282.16 g/mol
Exact Mass282.05
IUPAC Name1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one
SMILESCCOC=C(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O2/c1-3-18-4-5(2)6(17)7(10,11)8(12,13)9(14,15)16/h4H,3H2,1-2H3
InChIKeyFKBIOFNKQLAHOT-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one?
The IUPAC name of 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one (CID 78088574) is 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one.
What is the SMILES notation for 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one?
The canonical SMILES for 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one is CCOC=C(C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one?
The InChIKey is FKBIOFNKQLAHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O2/c1-3-18-4-5(2)6(17)7(10,11)8(12,13)9(14,15)16/h4H,3H2,1-2H3.
What are the key properties of 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one?
1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one has a molecular weight of 282.16 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one is sourced from PubChem (CID 78088574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).