3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid

C7H8O6 — CID 175149191

IUPAC3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)C(O)(O)C(O)=C1
InChIInChI=1S/C7H8O6/c8-4-1-3(6(10)11)2-5(9)7(4,12)13/h1-2,4,8-9,12-13H,(H,10,11)
InChIKeyNEFDRSSFAYZJPW-UHFFFAOYSA-N
MW188.13 g/mol
LogP-1.51
Rot. Bonds1

About 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid

3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 175149191) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID175149191
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)C(O)(O)C(O)=C1
InChIInChI=1S/C7H8O6/c8-4-1-3(6(10)11)2-5(9)7(4,12)13/h1-2,4,8-9,12-13H,(H,10,11)
InChIKeyNEFDRSSFAYZJPW-UHFFFAOYSA-N
XLogP-1.51
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,4,4,5-tetrahydroxycyclohexa-1,5-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

Related Compounds

(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 118917157
4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid
CID 163636346
5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 131713934
4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
CID 89438533
1,2-dihydroxy-2H-pyridine-4-carboxylic acid
CID 67486649
3-bromo-5-[(Z)-but-1-enyl]cyclohexa-1,5-diene-1-carboxylic acid
CID 138739796
4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
CID 138623598
4-bromo-1,3,3-trimethyl-3a,4-dihydro-2H-indole-6-carboxylic acid
CID 156789625
2-hydroxy-1,2-dihydropyridine-5-carboxylic acid
CID 74892803
5-(4-carboxyphenyl)cyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 144851334
4-borono-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 144886658

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid (CID 175149191) is 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CC(O)C(O)(O)C(O)=C1.
What is the InChIKey of 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is NEFDRSSFAYZJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c8-4-1-3(6(10)11)2-5(9)7(4,12)13/h1-2,4,8-9,12-13H,(H,10,11).
What are the key properties of 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid?
3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 188.13 g/mol, XLogP of -1.51, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 175149191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).