6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione

C8H10O3 — CID 12768990

IUPAC6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
SMILESCC1=CC(=O)CC(=O)C1(C)O
InChIInChI=1S/C8H10O3/c1-5-3-6(9)4-7(10)8(5,2)11/h3,11H,4H2,1-2H3
InChIKeyOEJKQQZLTDOZQI-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.23
Rot. Bonds

About 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione

6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione (PubChem CID 12768990) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
PubChem CID12768990
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
SMILESCC1=CC(=O)CC(=O)C1(C)O
InChIInChI=1S/C8H10O3/c1-5-3-6(9)4-7(10)8(5,2)11/h3,11H,4H2,1-2H3
InChIKeyOEJKQQZLTDOZQI-UHFFFAOYSA-N
XLogP0.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.23
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 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione (CID 12768990) is 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione is CC1=CC(=O)CC(=O)C1(C)O.
What is the InChIKey of 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione?
The InChIKey is OEJKQQZLTDOZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-3-6(9)4-7(10)8(5,2)11/h3,11H,4H2,1-2H3.
What are the key properties of 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione?
6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione has a molecular weight of 154.16 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 12768990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).