6-oxocyclohexa-2,4-diene-1-carboperoxoic acid

C7H6O4 — CID 87057796

IUPAC6-oxocyclohexa-2,4-diene-1-carboperoxoic acid
SMILESO=C1C=CC=CC1C(=O)OO
InChIInChI=1S/C7H6O4/c8-6-4-2-1-3-5(6)7(9)11-10/h1-5,10H
InChIKeyMNLZSAWPZQJBHH-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.31
Rot. Bonds1

About 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid

6-oxocyclohexa-2,4-diene-1-carboperoxoic acid (PubChem CID 87057796) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid.

Molecular Properties

Compound Name6-oxocyclohexa-2,4-diene-1-carboperoxoic acid
PubChem CID87057796
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name6-oxocyclohexa-2,4-diene-1-carboperoxoic acid
SMILESO=C1C=CC=CC1C(=O)OO
InChIInChI=1S/C7H6O4/c8-6-4-2-1-3-5(6)7(9)11-10/h1-5,10H
InChIKeyMNLZSAWPZQJBHH-UHFFFAOYSA-N
XLogP0.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid?
The IUPAC name of 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid (CID 87057796) is 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid.
What is the SMILES notation for 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid?
The canonical SMILES for 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid is O=C1C=CC=CC1C(=O)OO.
What is the InChIKey of 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid?
The InChIKey is MNLZSAWPZQJBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-6-4-2-1-3-5(6)7(9)11-10/h1-5,10H.
What are the key properties of 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid?
6-oxocyclohexa-2,4-diene-1-carboperoxoic acid has a molecular weight of 154.12 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxocyclohexa-2,4-diene-1-carboperoxoic acid is sourced from PubChem (CID 87057796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).