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

C15H24O3 — CID 137402187

IUPAC4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(C)(C)CC(C)(C)C1=O
InChIInChI=1S/C15H24O3/c1-9(2)7-10(16)11-12(17)14(3,4)8-15(5,6)13(11)18/h9,11H,7-8H2,1-6H3
InChIKeyFXYQZNIBRSVVHU-UHFFFAOYSA-N
MW252.35 g/mol
LogP2.81
Rot. Bonds3

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

4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione (PubChem CID 137402187) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
PubChem CID137402187
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(C)(C)CC(C)(C)C1=O
InChIInChI=1S/C15H24O3/c1-9(2)7-10(16)11-12(17)14(3,4)8-15(5,6)13(11)18/h9,11H,7-8H2,1-6H3
InChIKeyFXYQZNIBRSVVHU-UHFFFAOYSA-N
XLogP2.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione?
The IUPAC name of 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione (CID 137402187) is 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione?
The canonical SMILES for 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione is CC(C)CC(=O)C1C(=O)C(C)(C)CC(C)(C)C1=O.
What is the InChIKey of 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione?
The InChIKey is FXYQZNIBRSVVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)7-10(16)11-12(17)14(3,4)8-15(5,6)13(11)18/h9,11H,7-8H2,1-6H3.
What are the key properties of 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione?
4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione has a molecular weight of 252.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,6,6-tetramethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 137402187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).