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

C14H20O4 — CID 15800949

IUPAC2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3
InChIKeyZEOCEPNBYPGWGS-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.60
Rot. Bonds2

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

2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione (PubChem CID 15800949) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
PubChem CID15800949
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione
SMILESCC(C)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O
InChIInChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3
InChIKeyZEOCEPNBYPGWGS-UHFFFAOYSA-N
XLogP1.60
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione (CID 15800949) is 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione is CC(C)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-methylpropanoyl)cyclohexane-1,3,5-trione?
The InChIKey is ZEOCEPNBYPGWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7(2)9(15)8-10(16)13(3,4)12(18)14(5,6)11(8)17/h7-8H,1-6H3.
What are the key properties of 2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione?
2,2,4,4-tetramethyl-6-(2-methylpropanoyl)cyclohexane-1,3,5-trione has a molecular weight of 252.31 g/mol, XLogP of 1.60, 2 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-(2-methylpropanoyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 15800949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).