6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione

C7H7F3O5 — CID 140973456

IUPAC6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione
SMILESCCC1OC(=O)C(=O)OC1(O)C(F)(F)F
InChIInChI=1S/C7H7F3O5/c1-2-3-6(13,7(8,9)10)15-5(12)4(11)14-3/h3,13H,2H2,1H3
InChIKeyNMFQRRRBPQECFW-UHFFFAOYSA-N
MW228.12 g/mol
LogP0.12
Rot. Bonds1

About 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione

6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione (PubChem CID 140973456) has the molecular formula C7H7F3O5 and a molecular weight of 228.12 g/mol. Its IUPAC name is 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione.

Molecular Properties

Compound Name6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione
PubChem CID140973456
Molecular FormulaC7H7F3O5
Molecular Weight228.12 g/mol
Exact Mass228.02
IUPAC Name6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione
SMILESCCC1OC(=O)C(=O)OC1(O)C(F)(F)F
InChIInChI=1S/C7H7F3O5/c1-2-3-6(13,7(8,9)10)15-5(12)4(11)14-3/h3,13H,2H2,1H3
InChIKeyNMFQRRRBPQECFW-UHFFFAOYSA-N
XLogP0.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-ethyl-3,4-dihydroxy-4-methyloxolan-2-one
CID 130875371
5-ethyl-1,3,6,8-tetraoxaspiro[3.4]octane-2,7-dione
CID 154679095
4-fluoro-5-methyl-4-(trifluoromethyl)-1,3-dioxolan-2-one
CID 59435091
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
2-hydroxy-2-(1-hydroxypentyl)-1,3-dioxolane-4,5-dione
CID 156716160
(2S,3S,5R,6S)-3,6-ditert-butyl-2,5-bis(trifluoromethyl)-1,4-dioxane-2,5-diol
CID 130456522
4-ethyl-5-(trifluoromethyl)-1,3-dioxolan-2-one
CID 163608086
(2S,3R)-2-ethyl-3-methyl-2H-1-benzofuran-3-ol
CID 15741866
3-methyl-4,4-bis(trifluoromethyl)oxetan-2-one
CID 102249108
(2R)-4-ethyl-2-hydroxy-2H-furan-5-one
CID 124583750
ethyl (2R,3R,4S)-4-(furan-3-yl)-2-hydroxy-5,10-dioxo-2-(trifluoromethyl)-3,4-dihydrobenzo[g]chromene-3-carboxylate
CID 122370105
5-ethyl-3-hydroxy-3,4-dimethyloxolan-2-one
CID 20781355

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione?
The IUPAC name of 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione (CID 140973456) is 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione.
What is the SMILES notation for 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione?
The canonical SMILES for 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione is CCC1OC(=O)C(=O)OC1(O)C(F)(F)F.
What is the InChIKey of 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione?
The InChIKey is NMFQRRRBPQECFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O5/c1-2-3-6(13,7(8,9)10)15-5(12)4(11)14-3/h3,13H,2H2,1H3.
What are the key properties of 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione?
6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione has a molecular weight of 228.12 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-hydroxy-5-(trifluoromethyl)-1,4-dioxane-2,3-dione is sourced from PubChem (CID 140973456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).