4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid

C7H6O4 — CID 67804061

IUPAC4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(O)C=C1
InChIInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5,8H,(H,10,11)
InChIKeyKEQHSENILHESNV-UHFFFAOYSA-N
MW154.12 g/mol
LogP-0.50
Rot. Bonds1

About 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid

4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 67804061) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID67804061
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(O)C=C1
InChIInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5,8H,(H,10,11)
InChIKeyKEQHSENILHESNV-UHFFFAOYSA-N
XLogP-0.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid (CID 67804061) is 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid is O=C(O)C1=CC(=O)C(O)C=C1.
What is the InChIKey of 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is KEQHSENILHESNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5,8H,(H,10,11).
What are the key properties of 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid?
4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of -0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-oxocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 67804061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).