2,2,4-triacetylcyclohexane-1,3-dione

C12H14O5 — CID 90110111

IUPAC2,2,4-triacetylcyclohexane-1,3-dione
SMILESCC(=O)C1CCC(=O)C(C(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C12H14O5/c1-6(13)9-4-5-10(16)12(7(2)14,8(3)15)11(9)17/h9H,4-5H2,1-3H3
InChIKeyKQADYKHCUHQMEA-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.29
Rot. Bonds3

About 2,2,4-triacetylcyclohexane-1,3-dione

2,2,4-triacetylcyclohexane-1,3-dione (PubChem CID 90110111) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2,2,4-triacetylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2,2,4-triacetylcyclohexane-1,3-dione
PubChem CID90110111
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2,2,4-triacetylcyclohexane-1,3-dione
SMILESCC(=O)C1CCC(=O)C(C(C)=O)(C(C)=O)C1=O
InChIInChI=1S/C12H14O5/c1-6(13)9-4-5-10(16)12(7(2)14,8(3)15)11(9)17/h9H,4-5H2,1-3H3
InChIKeyKQADYKHCUHQMEA-UHFFFAOYSA-N
XLogP0.29
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.29
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

Dimedone
CID 31358
3,5,5-Trimethyl-1,2-cyclohexanedione
CID 93772
2,2,6-Trimethylcyclohexane-1,4-dione
CID 30181
Leptospermone
CID 3083632
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
Cyclohexanone, 2-ethyl-4,4-dimethyl-
CID 11126487

Frequently Asked Questions

What is the IUPAC name of 2,2,4-triacetylcyclohexane-1,3-dione?
The IUPAC name of 2,2,4-triacetylcyclohexane-1,3-dione (CID 90110111) is 2,2,4-triacetylcyclohexane-1,3-dione.
What is the SMILES notation for 2,2,4-triacetylcyclohexane-1,3-dione?
The canonical SMILES for 2,2,4-triacetylcyclohexane-1,3-dione is CC(=O)C1CCC(=O)C(C(C)=O)(C(C)=O)C1=O.
What is the InChIKey of 2,2,4-triacetylcyclohexane-1,3-dione?
The InChIKey is KQADYKHCUHQMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-6(13)9-4-5-10(16)12(7(2)14,8(3)15)11(9)17/h9H,4-5H2,1-3H3.
What are the key properties of 2,2,4-triacetylcyclohexane-1,3-dione?
2,2,4-triacetylcyclohexane-1,3-dione has a molecular weight of 238.24 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-triacetylcyclohexane-1,3-dione is sourced from PubChem (CID 90110111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).