4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one

C12H16O4 — CID 54704427

IUPAC4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one
SMILESC=C1C(O)=C(C(=O)C(C)CC)C(=O)OC1C
InChIInChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,14H,3,5H2,1-2,4H3
InChIKeyMBIXEABLQIFDCJ-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.92
Rot. Bonds3

About 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one

4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one (PubChem CID 54704427) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one
PubChem CID54704427
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one
SMILESC=C1C(O)=C(C(=O)C(C)CC)C(=O)OC1C
InChIInChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,14H,3,5H2,1-2,4H3
InChIKeyMBIXEABLQIFDCJ-UHFFFAOYSA-N
XLogP1.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one (CID 54704427) is 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one is C=C1C(O)=C(C(=O)C(C)CC)C(=O)OC1C.
What is the InChIKey of 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one?
The InChIKey is MBIXEABLQIFDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6,8,14H,3,5H2,1-2,4H3.
What are the key properties of 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one?
4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(2-methylbutanoyl)-5-methylidenepyran-2-one is sourced from PubChem (CID 54704427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).