2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione

C11H12O3 — CID 138984942

IUPAC2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2CCOCC2)=C1
InChIInChI=1S/C11H12O3/c12-9-1-2-11(13)10(7-9)8-3-5-14-6-4-8/h1-2,7-8H,3-6H2
InChIKeyQTGXUFNADNVBRZ-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.05
Rot. Bonds1

About 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione

2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 138984942) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID138984942
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(C2CCOCC2)=C1
InChIInChI=1S/C11H12O3/c12-9-1-2-11(13)10(7-9)8-3-5-14-6-4-8/h1-2,7-8H,3-6H2
InChIKeyQTGXUFNADNVBRZ-UHFFFAOYSA-N
XLogP1.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione (CID 138984942) is 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(C2CCOCC2)=C1.
What is the InChIKey of 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QTGXUFNADNVBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c12-9-1-2-11(13)10(7-9)8-3-5-14-6-4-8/h1-2,7-8H,3-6H2.
What are the key properties of 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione?
2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 192.21 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 138984942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).