2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid

C9H12O4 — CID 18765760

IUPAC2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CC(C)(O)C=C(O)C1C(=O)O
InChIInChI=1S/C9H12O4/c1-5-3-9(2,13)4-6(10)7(5)8(11)12/h3-4,7,10,13H,1-2H3,(H,11,12)
InChIKeyODIROYQJZWYRLQ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.84
Rot. Bonds1

About 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid

2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 18765760) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID18765760
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1=CC(C)(O)C=C(O)C1C(=O)O
InChIInChI=1S/C9H12O4/c1-5-3-9(2,13)4-6(10)7(5)8(11)12/h3-4,7,10,13H,1-2H3,(H,11,12)
InChIKeyODIROYQJZWYRLQ-UHFFFAOYSA-N
XLogP0.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid 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 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid (CID 18765760) is 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid is CC1=CC(C)(O)C=C(O)C1C(=O)O.
What is the InChIKey of 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is ODIROYQJZWYRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-3-9(2,13)4-6(10)7(5)8(11)12/h3-4,7,10,13H,1-2H3,(H,11,12).
What are the key properties of 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid?
2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-4,6-dimethylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 18765760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).