5-hydroxycyclohexane-1,3-dione

C6H8O3 — CID 15373771

IUPAC5-hydroxycyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(O)C1
InChIInChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h4,7H,1-3H2
InChIKeyACRUCDPQQCIOID-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.33
Rot. Bonds

About 5-hydroxycyclohexane-1,3-dione

5-hydroxycyclohexane-1,3-dione (PubChem CID 15373771) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 5-hydroxycyclohexane-1,3-dione.

Molecular Properties

Compound Name5-hydroxycyclohexane-1,3-dione
PubChem CID15373771
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name5-hydroxycyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(O)C1
InChIInChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h4,7H,1-3H2
InChIKeyACRUCDPQQCIOID-UHFFFAOYSA-N
XLogP-0.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
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 5-hydroxycyclohexane-1,3-dione?
The IUPAC name of 5-hydroxycyclohexane-1,3-dione (CID 15373771) is 5-hydroxycyclohexane-1,3-dione.
What is the SMILES notation for 5-hydroxycyclohexane-1,3-dione?
The canonical SMILES for 5-hydroxycyclohexane-1,3-dione is O=C1CC(=O)CC(O)C1.
What is the InChIKey of 5-hydroxycyclohexane-1,3-dione?
The InChIKey is ACRUCDPQQCIOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-4-1-5(8)3-6(9)2-4/h4,7H,1-3H2.
What are the key properties of 5-hydroxycyclohexane-1,3-dione?
5-hydroxycyclohexane-1,3-dione has a molecular weight of 128.13 g/mol, XLogP of -0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxycyclohexane-1,3-dione is sourced from PubChem (CID 15373771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).