4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one

C8H11F3O2 — CID 103214222

IUPAC4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one
SMILESC=C(C)CC(=O)COCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-6(2)3-7(12)4-13-5-8(9,10)11/h1,3-5H2,2H3
InChIKeyGBEPKDBQJNYDOP-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.10
Rot. Bonds5

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

4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one (PubChem CID 103214222) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one
PubChem CID103214222
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one
SMILESC=C(C)CC(=O)COCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-6(2)3-7(12)4-13-5-8(9,10)11/h1,3-5H2,2H3
InChIKeyGBEPKDBQJNYDOP-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
CID 103146804
1-(2,2-Difluoroethoxy)-5-methylhex-5-en-3-one
CID 103147075
1-(2,2,2-Trifluoroethoxy)hex-5-en-2-one
CID 103214142
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
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
4-Methyl-1-(2,2,3,3-tetrafluoropropoxy)pent-4-en-2-one
CID 103473838
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
1-Methoxy-4-methylpent-4-en-2-one
CID 79178890

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one (CID 103214222) is 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one is C=C(C)CC(=O)COCC(F)(F)F.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one?
The InChIKey is GBEPKDBQJNYDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-6(2)3-7(12)4-13-5-8(9,10)11/h1,3-5H2,2H3.
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one?
4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one has a molecular weight of 196.17 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one is sourced from PubChem (CID 103214222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).