cyclohexane-1,3,5-trione

C6H6O3 — CID 18625100

IUPACcyclohexane-1,3,5-trione
SMILESO=C1CC(=O)CC(=O)C1
InChIInChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3H2
InChIKeyGKSCYYCYSPXQFY-UHFFFAOYSA-N
MW126.11 g/mol
LogP-0.12
Rot. Bonds

About cyclohexane-1,3,5-trione

cyclohexane-1,3,5-trione (PubChem CID 18625100) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is cyclohexane-1,3,5-trione.

Molecular Properties

Compound Namecyclohexane-1,3,5-trione
PubChem CID18625100
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Namecyclohexane-1,3,5-trione
SMILESO=C1CC(=O)CC(=O)C1
InChIInChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3H2
InChIKeyGKSCYYCYSPXQFY-UHFFFAOYSA-N
XLogP-0.12
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.12
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 cyclohexane-1,3,5-trione?
The IUPAC name of cyclohexane-1,3,5-trione (CID 18625100) is cyclohexane-1,3,5-trione.
What is the SMILES notation for cyclohexane-1,3,5-trione?
The canonical SMILES for cyclohexane-1,3,5-trione is O=C1CC(=O)CC(=O)C1.
What is the InChIKey of cyclohexane-1,3,5-trione?
The InChIKey is GKSCYYCYSPXQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3H2.
What are the key properties of cyclohexane-1,3,5-trione?
cyclohexane-1,3,5-trione has a molecular weight of 126.11 g/mol, XLogP of -0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3,5-trione is sourced from PubChem (CID 18625100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).