cyclohexa-2,4-diene-1,1,2-tricarboxylic acid

C9H8O6 — CID 154263741

IUPACcyclohexa-2,4-diene-1,1,2-tricarboxylic acid
SMILESO=C(O)C1=CC=CCC1(C(=O)O)C(=O)O
InChIInChI=1S/C9H8O6/c10-6(11)5-3-1-2-4-9(5,7(12)13)8(14)15/h1-3H,4H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyHCGJODCIBKKGJT-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.11
Rot. Bonds3

About cyclohexa-2,4-diene-1,1,2-tricarboxylic acid

cyclohexa-2,4-diene-1,1,2-tricarboxylic acid (PubChem CID 154263741) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is cyclohexa-2,4-diene-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Namecyclohexa-2,4-diene-1,1,2-tricarboxylic acid
PubChem CID154263741
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Namecyclohexa-2,4-diene-1,1,2-tricarboxylic acid
SMILESO=C(O)C1=CC=CCC1(C(=O)O)C(=O)O
InChIInChI=1S/C9H8O6/c10-6(11)5-3-1-2-4-9(5,7(12)13)8(14)15/h1-3H,4H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyHCGJODCIBKKGJT-UHFFFAOYSA-N
XLogP0.11
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cycloprop-2-ene-1,1,2-tricarboxylic acid
CID 155748104
7a-methyl-1,7-dihydroindole-2-carboxylic acid
CID 147876409
1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70161917
1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22182299
1,2-di(cyclopenta-1,3-dien-1-yl)ethane-1,2-dione
CID 123601552
2-methyl-2-prop-2-enylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174869772
5-tert-butyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid;1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 159660797
cyclohexa-2,4-diene-1,1,2-triol
CID 151645155
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
7-oxabicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid
CID 121378641
2-methylcyclohexa-1,4-diene-1-carboxylic acid
CID 55298937
5,6-dichloro-5,6-dimethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 151640389

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-diene-1,1,2-tricarboxylic acid?
The IUPAC name of cyclohexa-2,4-diene-1,1,2-tricarboxylic acid (CID 154263741) is cyclohexa-2,4-diene-1,1,2-tricarboxylic acid.
What is the SMILES notation for cyclohexa-2,4-diene-1,1,2-tricarboxylic acid?
The canonical SMILES for cyclohexa-2,4-diene-1,1,2-tricarboxylic acid is O=C(O)C1=CC=CCC1(C(=O)O)C(=O)O.
What is the InChIKey of cyclohexa-2,4-diene-1,1,2-tricarboxylic acid?
The InChIKey is HCGJODCIBKKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c10-6(11)5-3-1-2-4-9(5,7(12)13)8(14)15/h1-3H,4H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of cyclohexa-2,4-diene-1,1,2-tricarboxylic acid?
cyclohexa-2,4-diene-1,1,2-tricarboxylic acid has a molecular weight of 212.16 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-diene-1,1,2-tricarboxylic acid is sourced from PubChem (CID 154263741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).