2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione

C15H19F3O5 — CID 142512674

IUPAC2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione
SMILESCC(COC(F)(F)F)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H19F3O5/c1-7(6-23-15(16,17)18)9(19)8-10(20)13(2,3)12(22)14(4,5)11(8)21/h7-8H,6H2,1-5H3
InChIKeyQVAPSZXIHFMWLP-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.12
Rot. Bonds4

About 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione (PubChem CID 142512674) has the molecular formula C15H19F3O5 and a molecular weight of 336.31 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione
PubChem CID142512674
Molecular FormulaC15H19F3O5
Molecular Weight336.31 g/mol
Exact Mass336.12
IUPAC Name2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione
SMILESCC(COC(F)(F)F)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H19F3O5/c1-7(6-23-15(16,17)18)9(19)8-10(20)13(2,3)12(22)14(4,5)11(8)21/h7-8H,6H2,1-5H3
InChIKeyQVAPSZXIHFMWLP-UHFFFAOYSA-N
XLogP2.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione (CID 142512674) is 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione is CC(COC(F)(F)F)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione?
The InChIKey is QVAPSZXIHFMWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O5/c1-7(6-23-15(16,17)18)9(19)8-10(20)13(2,3)12(22)14(4,5)11(8)21/h7-8H,6H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione has a molecular weight of 336.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione is sourced from PubChem (CID 142512674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).