5,5-dimethylcyclohexane-1,2,3-trione

C8H10O3 — CID 13087891

IUPAC5,5-dimethylcyclohexane-1,2,3-trione
SMILESCC1(C)CC(=O)C(=O)C(=O)C1
InChIInChI=1S/C8H10O3/c1-8(2)3-5(9)7(11)6(10)4-8/h3-4H2,1-2H3
InChIKeyFZGNLVJTHFPHAX-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.51
Rot. Bonds

About 5,5-dimethylcyclohexane-1,2,3-trione

5,5-dimethylcyclohexane-1,2,3-trione (PubChem CID 13087891) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 5,5-dimethylcyclohexane-1,2,3-trione.

Molecular Properties

Compound Name5,5-dimethylcyclohexane-1,2,3-trione
PubChem CID13087891
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name5,5-dimethylcyclohexane-1,2,3-trione
SMILESCC1(C)CC(=O)C(=O)C(=O)C1
InChIInChI=1S/C8H10O3/c1-8(2)3-5(9)7(11)6(10)4-8/h3-4H2,1-2H3
InChIKeyFZGNLVJTHFPHAX-UHFFFAOYSA-N
XLogP0.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylcyclohexane-1,2,3-trione?
The IUPAC name of 5,5-dimethylcyclohexane-1,2,3-trione (CID 13087891) is 5,5-dimethylcyclohexane-1,2,3-trione.
What is the SMILES notation for 5,5-dimethylcyclohexane-1,2,3-trione?
The canonical SMILES for 5,5-dimethylcyclohexane-1,2,3-trione is CC1(C)CC(=O)C(=O)C(=O)C1.
What is the InChIKey of 5,5-dimethylcyclohexane-1,2,3-trione?
The InChIKey is FZGNLVJTHFPHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-8(2)3-5(9)7(11)6(10)4-8/h3-4H2,1-2H3.
What are the key properties of 5,5-dimethylcyclohexane-1,2,3-trione?
5,5-dimethylcyclohexane-1,2,3-trione has a molecular weight of 154.16 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylcyclohexane-1,2,3-trione is sourced from PubChem (CID 13087891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).