5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one

C9H13F3O2 — CID 103146804

IUPAC5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
SMILESC=C(C)CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-7(2)5-8(13)3-4-14-6-9(10,11)12/h1,3-6H2,2H3
InChIKeyCWQBLVDNZNWQQE-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.49
Rot. Bonds6

About 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one

5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one (PubChem CID 103146804) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one.

Molecular Properties

Compound Name5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
PubChem CID103146804
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one
SMILESC=C(C)CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-7(2)5-8(13)3-4-14-6-9(10,11)12/h1,3-6H2,2H3
InChIKeyCWQBLVDNZNWQQE-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,8-Difluoro-2-[(2-methylpropan-2-yl)oxy]oct-7-en-4-one
CID 140401526
(4-Methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate
CID 172824274
2-Methyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 103146762
5-Methylidene-1-(2,2,2-trifluoroethoxy)heptan-3-one
CID 103146851
1-(2,2,2-Trifluoroethoxy)hept-6-en-3-one
CID 103146921
6-Methyl-1-(2,2,2-trifluoroethoxy)hept-6-en-3-one
CID 103147013
5-(2,2-Difluoroethoxy)-2-methylpent-1-en-3-one
CID 103147026
1-(2,2-Difluoroethoxy)-5-methylhex-5-en-3-one
CID 103147075
1-(2,2-Difluoroethoxy)-5-methylideneheptan-3-one
CID 103147143
1-(2,2-Difluoroethoxy)hept-6-en-3-one
CID 103147241
1-(2,2-Difluoroethoxy)-6-methylhept-6-en-3-one
CID 103147351
4-Methyl-1-(2,2,2-trifluoroethoxy)pent-4-en-2-one
CID 103214222

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one?
The IUPAC name of 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one (CID 103146804) is 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one.
What is the SMILES notation for 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one?
The canonical SMILES for 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one is C=C(C)CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one?
The InChIKey is CWQBLVDNZNWQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-7(2)5-8(13)3-4-14-6-9(10,11)12/h1,3-6H2,2H3.
What are the key properties of 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one?
5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one has a molecular weight of 210.19 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,2,2-trifluoroethoxy)hex-5-en-3-one is sourced from PubChem (CID 103146804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).