cyclohexane-1,3-dione

C6H7O2+ — CID 20616871

IUPACcyclohexane-1,3-dione
SMILESO=C1[CH+]CCC(=O)C1
InChIInChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h2H,1,3-4H2/q+1
InChIKeyWIGHTBKWRHQNNE-UHFFFAOYSA-N
MW111.12 g/mol
LogP0.51
Rot. Bonds

About cyclohexane-1,3-dione

cyclohexane-1,3-dione (PubChem CID 20616871) has the molecular formula C6H7O2+ and a molecular weight of 111.12 g/mol. Its IUPAC name is cyclohexane-1,3-dione.

Molecular Properties

Compound Namecyclohexane-1,3-dione
PubChem CID20616871
Molecular FormulaC6H7O2+
Molecular Weight111.12 g/mol
Exact Mass111.04
IUPAC Namecyclohexane-1,3-dione
SMILESO=C1[CH+]CCC(=O)C1
InChIInChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h2H,1,3-4H2/q+1
InChIKeyWIGHTBKWRHQNNE-UHFFFAOYSA-N
XLogP0.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3-dione?
The IUPAC name of cyclohexane-1,3-dione (CID 20616871) is cyclohexane-1,3-dione.
What is the SMILES notation for cyclohexane-1,3-dione?
The canonical SMILES for cyclohexane-1,3-dione is O=C1[CH+]CCC(=O)C1.
What is the InChIKey of cyclohexane-1,3-dione?
The InChIKey is WIGHTBKWRHQNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h2H,1,3-4H2/q+1.
What are the key properties of cyclohexane-1,3-dione?
cyclohexane-1,3-dione has a molecular weight of 111.12 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3-dione is sourced from PubChem (CID 20616871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).