3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

C8H8O3 — CID 4231438

IUPAC3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(O)C1=O
InChIInChI=1S/C8H8O3/c1-4-3-6(9)5(2)8(11)7(4)10/h3,11H,1-2H3
InChIKeyUMYJQPRVRNMXKM-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.92
Rot. Bonds

About 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione

3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 4231438) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID4231438
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C)=C(O)C1=O
InChIInChI=1S/C8H8O3/c1-4-3-6(9)5(2)8(11)7(4)10/h3,11H,1-2H3
InChIKeyUMYJQPRVRNMXKM-UHFFFAOYSA-N
XLogP0.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 4231438) is 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C)=C(O)C1=O.
What is the InChIKey of 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UMYJQPRVRNMXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-3-6(9)5(2)8(11)7(4)10/h3,11H,1-2H3.
What are the key properties of 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione?
3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 152.15 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 4231438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).