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

C9H9F7O2 — CID 71501383

IUPAC(E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one
SMILESCCO/C=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/b5-4+
InChIKeyFKBIOFNKQLAHOT-SNAWJCMRSA-N
MW282.16 g/mol
LogP3.33
Rot. Bonds5

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

(E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one (PubChem CID 71501383) has the molecular formula C9H9F7O2 and a molecular weight of 282.16 g/mol. Its IUPAC name is (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one
PubChem CID71501383
Molecular FormulaC9H9F7O2
Molecular Weight282.16 g/mol
Exact Mass282.05
IUPAC Name(E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one
SMILESCCO/C=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/b5-4+
InChIKeyFKBIOFNKQLAHOT-SNAWJCMRSA-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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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
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoro-5-methylhexane-2,4-dione
CID 22648767
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 (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one?
The IUPAC name of (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one (CID 71501383) is (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one.
What is the SMILES notation for (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one?
The canonical SMILES for (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one is CCO/C=C(\C)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one?
The InChIKey is FKBIOFNKQLAHOT-SNAWJCMRSA-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/b5-4+.
What are the key properties of (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one?
(E)-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 (E)-1-ethoxy-4,4,5,5,6,6,6-heptafluoro-2-methylhex-1-en-3-one is sourced from PubChem (CID 71501383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).