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

C16H21F3O5 — CID 142512658

IUPAC2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione
SMILESCC(COC(F)(F)F)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C16H21F3O5/c1-8(7-24-16(17,18)19)6-9(20)10-11(21)14(2,3)13(23)15(4,5)12(10)22/h8,10H,6-7H2,1-5H3
InChIKeyQMFWMARUKPQFES-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.51
Rot. Bonds5

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

2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione (PubChem CID 142512658) has the molecular formula C16H21F3O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione
PubChem CID142512658
Molecular FormulaC16H21F3O5
Molecular Weight350.33 g/mol
Exact Mass350.13
IUPAC Name2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione
SMILESCC(COC(F)(F)F)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C16H21F3O5/c1-8(7-24-16(17,18)19)6-9(20)10-11(21)14(2,3)13(23)15(4,5)12(10)22/h8,10H,6-7H2,1-5H3
InChIKeyQMFWMARUKPQFES-UHFFFAOYSA-N
XLogP2.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.51
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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Related Compounds

2,2,4,4-Tetramethyl-6-[2-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione
CID 142512665
2,2,4,4-Tetramethyl-6-[2-methyl-3-(trifluoromethoxy)propanoyl]cyclohexane-1,3,5-trione
CID 142512674
2,2-Dimethyl-1-[3-(trifluoromethoxy)cyclohexyl]propan-1-one
CID 176832888
1-[3-(Difluoromethoxy)cyclohexyl]-2,2-dimethylpropan-1-one
CID 176834256
4-Propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-one
CID 61748928
4-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-one
CID 61749113
4-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-one
CID 61749317
4-Tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexan-1-one
CID 61750871
4-Methyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
CID 79416870
4-Propan-2-yl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
CID 79417165
4-Tert-butyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
CID 79417514
4-Ethyl-2-[2-(trifluoromethoxy)ethyl]cyclohexan-1-one
CID 79417592

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione (CID 142512658) is 2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione is CC(COC(F)(F)F)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O.
What is the InChIKey of 2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione?
The InChIKey is QMFWMARUKPQFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O5/c1-8(7-24-16(17,18)19)6-9(20)10-11(21)14(2,3)13(23)15(4,5)12(10)22/h8,10H,6-7H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione has a molecular weight of 350.33 g/mol, XLogP of 2.51, 5 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-[3-methyl-4-(trifluoromethoxy)butanoyl]cyclohexane-1,3,5-trione is sourced from PubChem (CID 142512658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).