2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione

C15H22O4 — CID 3083632

IUPAC2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3
InChIKeyYDWYMAHAWHBPPT-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.99
Rot. Bonds3

About 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione

2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione (PubChem CID 3083632) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
PubChem CID3083632
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)CC(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3
InChIKeyYDWYMAHAWHBPPT-UHFFFAOYSA-N
XLogP1.99
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,6-Trimethylcyclohexanone
CID 17000
Dimedone
CID 31358
3,5,5-Trimethyl-1,2-cyclohexanedione
CID 93772
2,4,4-Trimethylcyclohexanone
CID 102771
1-(3,3-Dimethylcyclohexyl)ethanone
CID 91388
Isoleptospermone
CID 59518515
2-[(4,4-Dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 346140
1,3-Cyclohexanedione, 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,6-dioxohexyl]-5,5-dimethyl-
CID 3239556
Flavesone
CID 15800949
2,2,4,4,6,6-Hexamethylcyclohexane-1,3,5-trione
CID 136617
1,3-Cyclohexanedione, 2-acetyl-5,5-dimethyl-
CID 519448
Spiro[5.5]undecane-2,4-dione
CID 4962152

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione (CID 3083632) is 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione is CC(C)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-methylbutanoyl)cyclohexane-1,3,5-trione?
The InChIKey is YDWYMAHAWHBPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-8(2)7-9(16)10-11(17)14(3,4)13(19)15(5,6)12(10)18/h8,10H,7H2,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione has a molecular weight of 266.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 3083632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).