2-acetyl-4,4-dimethylcyclohexane-1,3-dione

C10H14O3 — CID 22648327

IUPAC2-acetyl-4,4-dimethylcyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C10H14O3/c1-6(11)8-7(12)4-5-10(2,3)9(8)13/h8H,4-5H2,1-3H3
InChIKeyVXZJSGUENNCVGE-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.15
Rot. Bonds1

About 2-acetyl-4,4-dimethylcyclohexane-1,3-dione

2-acetyl-4,4-dimethylcyclohexane-1,3-dione (PubChem CID 22648327) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-acetyl-4,4-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-acetyl-4,4-dimethylcyclohexane-1,3-dione
PubChem CID22648327
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-acetyl-4,4-dimethylcyclohexane-1,3-dione
SMILESCC(=O)C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C10H14O3/c1-6(11)8-7(12)4-5-10(2,3)9(8)13/h8H,4-5H2,1-3H3
InChIKeyVXZJSGUENNCVGE-UHFFFAOYSA-N
XLogP1.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.15
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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Related Compounds

4,4-dimethyl-2-(thiadiazole-5-carbonyl)cyclohexane-1,3-dione
CID 14837774
2-acetylcycloheptane-1,3-dione
CID 15535129
2-ethyl-4,4-dimethylcyclohexane-1,3-dione
CID 11126671
2,2,4-triacetylcyclohexane-1,3,5-trione
CID 174916587
2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione
CID 20686651
2-bromo-3-(3,3-dimethyl-2,6-dioxocyclohexanecarbonyl)benzonitrile
CID 86133135
4,4-dimethyl-2-[2-methyl-4-(trifluoromethyl)benzenecarbothioyl]cyclohexane-1,3-dione
CID 19911138
(1aS,4S,4aS,8aR)-5-acetyl-4,4a-dimethyl-2,3,4,5,7,8-hexahydro-1aH-naphtho[1,8a-b]oxiren-6-one
CID 23425386
6-(hydroxymethyl)-5-methylbicyclo[3.1.0]hexan-2-one
CID 573500
(1R,6S)-5,5-dimethylbicyclo[4.2.0]octane-2,7-dione
CID 131856739
(3S)-3-acetylpyrrolidine-2,4-dione
CID 906297
(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
CID 155116057

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,4-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-acetyl-4,4-dimethylcyclohexane-1,3-dione (CID 22648327) is 2-acetyl-4,4-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-acetyl-4,4-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-acetyl-4,4-dimethylcyclohexane-1,3-dione is CC(=O)C1C(=O)CCC(C)(C)C1=O.
What is the InChIKey of 2-acetyl-4,4-dimethylcyclohexane-1,3-dione?
The InChIKey is VXZJSGUENNCVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6(11)8-7(12)4-5-10(2,3)9(8)13/h8H,4-5H2,1-3H3.
What are the key properties of 2-acetyl-4,4-dimethylcyclohexane-1,3-dione?
2-acetyl-4,4-dimethylcyclohexane-1,3-dione has a molecular weight of 182.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,4-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 22648327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).