cyclohexa-3,5-diene-1,1,3-tricarboxylic acid

C9H8O6 — CID 70304305

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

About cyclohexa-3,5-diene-1,1,3-tricarboxylic acid

cyclohexa-3,5-diene-1,1,3-tricarboxylic acid (PubChem CID 70304305) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,1,3-tricarboxylic acid
PubChem CID70304305
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Namecyclohexa-3,5-diene-1,1,3-tricarboxylic acid
SMILESO=C(O)C1=CC=CC(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C9H8O6/c10-6(11)5-2-1-3-9(4-5,7(12)13)8(14)15/h1-3H,4H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyVRYQQBMXAUOAFM-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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Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The IUPAC name of cyclohexa-3,5-diene-1,1,3-tricarboxylic acid (CID 70304305) is cyclohexa-3,5-diene-1,1,3-tricarboxylic acid.
What is the SMILES notation for cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The canonical SMILES for cyclohexa-3,5-diene-1,1,3-tricarboxylic acid is O=C(O)C1=CC=CC(C(=O)O)(C(=O)O)C1.
What is the InChIKey of cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
The InChIKey is VRYQQBMXAUOAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c10-6(11)5-2-1-3-9(4-5,7(12)13)8(14)15/h1-3H,4H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of cyclohexa-3,5-diene-1,1,3-tricarboxylic acid?
cyclohexa-3,5-diene-1,1,3-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-3,5-diene-1,1,3-tricarboxylic acid is sourced from PubChem (CID 70304305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).