2-ethylperoxycyclohexa-2,5-diene-1,4-dione

C8H8O4 — CID 88507734

IUPAC2-ethylperoxycyclohexa-2,5-diene-1,4-dione
SMILESCCOOC1=CC(=O)C=CC1=O
InChIInChI=1S/C8H8O4/c1-2-11-12-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3
InChIKeyKXAHZDNSAHMSKN-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.55
Rot. Bonds3

About 2-ethylperoxycyclohexa-2,5-diene-1,4-dione

2-ethylperoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 88507734) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 2-ethylperoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-ethylperoxycyclohexa-2,5-diene-1,4-dione
PubChem CID88507734
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name2-ethylperoxycyclohexa-2,5-diene-1,4-dione
SMILESCCOOC1=CC(=O)C=CC1=O
InChIInChI=1S/C8H8O4/c1-2-11-12-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3
InChIKeyKXAHZDNSAHMSKN-UHFFFAOYSA-N
XLogP0.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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 2-ethylperoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-ethylperoxycyclohexa-2,5-diene-1,4-dione (CID 88507734) is 2-ethylperoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-ethylperoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-ethylperoxycyclohexa-2,5-diene-1,4-dione is CCOOC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-ethylperoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is KXAHZDNSAHMSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-2-11-12-8-5-6(9)3-4-7(8)10/h3-5H,2H2,1H3.
What are the key properties of 2-ethylperoxycyclohexa-2,5-diene-1,4-dione?
2-ethylperoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 168.15 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylperoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 88507734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).