4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one

C9H12F4O2 — CID 103473838

IUPAC4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one
SMILESC=C(C)CC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C9H12F4O2/c1-6(2)3-7(14)4-15-5-9(12,13)8(10)11/h8H,1,3-5H2,2H3
InChIKeyXIWVXKKXHLJXLZ-UHFFFAOYSA-N
MW228.18 g/mol
LogP2.44
Rot. Bonds7

About 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one

4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one (PubChem CID 103473838) has the molecular formula C9H12F4O2 and a molecular weight of 228.18 g/mol. Its IUPAC name is 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one
PubChem CID103473838
Molecular FormulaC9H12F4O2
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Name4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one
SMILESC=C(C)CC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C9H12F4O2/c1-6(2)3-7(14)4-15-5-9(12,13)8(10)11/h8H,1,3-5H2,2H3
InChIKeyXIWVXKKXHLJXLZ-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,2,2-Trifluoroethoxy)hex-5-en-2-one
CID 103214142
4-Methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one
CID 103214222
4-Methylidene-1-(2,2,2-trifluoroethoxy)hexan-2-one
CID 103214228
5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-2-one
CID 103214382
3-Methyl-1-(2,2,3,3-tetrafluoropropoxy)but-3-en-2-one
CID 103473631
4-Methylidene-1-(2,2,3,3-tetrafluoropropoxy)hexan-2-one
CID 103473680
5-Methyl-1-(2,2,3,3-tetrafluoropropoxy)hex-5-en-2-one
CID 103473788
1-(2,2,3,3-Tetrafluoropropoxy)hex-5-en-2-one
CID 103473832
1-Ethoxy-4-methylpent-4-en-2-one
CID 13664539
4-Methyl-1-(4-methyl-2-oxopent-4-enoxy)pent-4-en-2-one
CID 24799390
4-Methyl-1-propoxypent-4-en-2-one
CID 79179751

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one?
The IUPAC name of 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one (CID 103473838) is 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one.
What is the SMILES notation for 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one?
The canonical SMILES for 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one is C=C(C)CC(=O)COCC(F)(F)C(F)F.
What is the InChIKey of 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one?
The InChIKey is XIWVXKKXHLJXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O2/c1-6(2)3-7(14)4-15-5-9(12,13)8(10)11/h8H,1,3-5H2,2H3.
What are the key properties of 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one?
4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one has a molecular weight of 228.18 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one is sourced from PubChem (CID 103473838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).