3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

C8H8O6 — CID 90258234

IUPAC3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CC(O)(O)C(C(=O)O)C=C1
InChIInChI=1S/C8H8O6/c9-6(10)4-1-2-5(7(11)12)8(13,14)3-4/h1-3,5,13-14H,(H,9,10)(H,11,12)
InChIKeySTNYENYIZFUFQH-UHFFFAOYSA-N
MW200.15 g/mol
LogP-1.05
Rot. Bonds2

About 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid

3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 90258234) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID90258234
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CC(O)(O)C(C(=O)O)C=C1
InChIInChI=1S/C8H8O6/c9-6(10)4-1-2-5(7(11)12)8(13,14)3-4/h1-3,5,13-14H,(H,9,10)(H,11,12)
InChIKeySTNYENYIZFUFQH-UHFFFAOYSA-N
XLogP-1.05
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic 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 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 90258234) is 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid is O=C(O)C1=CC(O)(O)C(C(=O)O)C=C1.
What is the InChIKey of 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is STNYENYIZFUFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c9-6(10)4-1-2-5(7(11)12)8(13,14)3-4/h1-3,5,13-14H,(H,9,10)(H,11,12).
What are the key properties of 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid?
3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -1.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 90258234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).