4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one

C11H12O4 — CID 85167048

IUPAC4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
SMILESCOc1cc(=O)oc(C=CC(C)=O)c1C
InChIInChI=1S/C11H12O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h4-6H,1-3H3
InChIKeyBMPQVHKZLQTDRP-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.56
Rot. Bonds3

About 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one

4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one (PubChem CID 85167048) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one.

Molecular Properties

Compound Name4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
PubChem CID85167048
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one
SMILESCOc1cc(=O)oc(C=CC(C)=O)c1C
InChIInChI=1S/C11H12O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h4-6H,1-3H3
InChIKeyBMPQVHKZLQTDRP-UHFFFAOYSA-N
XLogP1.56
TPSA56.51 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 ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one?
The IUPAC name of 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one (CID 85167048) is 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one.
What is the SMILES notation for 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one?
The canonical SMILES for 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one is COc1cc(=O)oc(C=CC(C)=O)c1C.
What is the InChIKey of 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one?
The InChIKey is BMPQVHKZLQTDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(12)4-5-9-8(2)10(14-3)6-11(13)15-9/h4-6H,1-3H3.
What are the key properties of 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one?
4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one has a molecular weight of 208.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-6-(3-oxobut-1-enyl)pyran-2-one is sourced from PubChem (CID 85167048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).