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

C8H6O5 — CID 70385691

IUPAC5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CC=C(C(=O)O)C(=O)C1
InChIInChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-2H,3H2,(H,10,11)(H,12,13)
InChIKeyKUBLNZHMWZIFMW-UHFFFAOYSA-N
MW182.13 g/mol
LogP-0.02
Rot. Bonds2

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

5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid (PubChem CID 70385691) has the molecular formula C8H6O5 and a molecular weight of 182.13 g/mol. Its IUPAC name is 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid
PubChem CID70385691
Molecular FormulaC8H6O5
Molecular Weight182.13 g/mol
Exact Mass182.02
IUPAC Name5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid
SMILESO=C(O)C1=CC=C(C(=O)O)C(=O)C1
InChIInChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-2H,3H2,(H,10,11)(H,12,13)
InChIKeyKUBLNZHMWZIFMW-UHFFFAOYSA-N
XLogP-0.02
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.13
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid?
The IUPAC name of 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid (CID 70385691) is 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid?
The canonical SMILES for 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid is O=C(O)C1=CC=C(C(=O)O)C(=O)C1.
What is the InChIKey of 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid?
The InChIKey is KUBLNZHMWZIFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-2H,3H2,(H,10,11)(H,12,13).
What are the key properties of 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid?
5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid has a molecular weight of 182.13 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxocyclohexa-1,3-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 70385691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).