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

C11H12O5 — CID 11218355

IUPAC2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C(C)C(C)=O)C1=O
InChIInChI=1S/C11H12O5/c1-5(6(2)12)9-10(14)7(13)4-8(16-3)11(9)15/h4-5,14H,1-3H3
InChIKeyDYVJOSMIBABKSI-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.71
Rot. Bonds3

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

2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11218355) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID11218355
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C(C)C(C)=O)C1=O
InChIInChI=1S/C11H12O5/c1-5(6(2)12)9-10(14)7(13)4-8(16-3)11(9)15/h4-5,14H,1-3H3
InChIKeyDYVJOSMIBABKSI-UHFFFAOYSA-N
XLogP0.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 11218355) is 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(C(C)C(C)=O)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DYVJOSMIBABKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-5(6(2)12)9-10(14)7(13)4-8(16-3)11(9)15/h4-5,14H,1-3H3.
What are the key properties of 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 224.21 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11218355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).