2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione

C11H12O4 — CID 3025886

IUPAC2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(C(C)C(C)=O)C1=O
InChIInChI=1S/C11H12O4/c1-6(7(2)12)9-4-8(13)5-10(15-3)11(9)14/h4-6H,1-3H3
InChIKeyRYIGSNBSBGKNIH-UHFFFAOYSA-N
MW208.21 g/mol
LogP0.82
Rot. Bonds3

About 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione

2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 3025886) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID3025886
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C=C(C(C)C(C)=O)C1=O
InChIInChI=1S/C11H12O4/c1-6(7(2)12)9-4-8(13)5-10(15-3)11(9)14/h4-6H,1-3H3
InChIKeyRYIGSNBSBGKNIH-UHFFFAOYSA-N
XLogP0.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 50.82
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 3025886) is 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C=C(C(C)C(C)=O)C1=O.
What is the InChIKey of 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RYIGSNBSBGKNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6(7(2)12)9-4-8(13)5-10(15-3)11(9)14/h4-6H,1-3H3.
What are the key properties of 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 208.21 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3025886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).