5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione

C11H16O3 — CID 1473359

IUPAC5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
SMILESCC(=O)CC1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C11H16O3/c1-7(12)4-8-9(13)5-11(2,3)6-10(8)14/h8H,4-6H2,1-3H3
InChIKeyAIZYSTCNHMEEQO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.54
Rot. Bonds2

About 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione

5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione (PubChem CID 1473359) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
PubChem CID1473359
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione
SMILESCC(=O)CC1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C11H16O3/c1-7(12)4-8-9(13)5-11(2,3)6-10(8)14/h8H,4-6H2,1-3H3
InChIKeyAIZYSTCNHMEEQO-UHFFFAOYSA-N
XLogP1.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione (CID 1473359) is 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione is CC(=O)CC1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione?
The InChIKey is AIZYSTCNHMEEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(12)4-8-9(13)5-11(2,3)6-10(8)14/h8H,4-6H2,1-3H3.
What are the key properties of 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione?
5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(2-oxopropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 1473359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).