4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one

C12H16O4 — CID 54676992

IUPAC4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one
SMILESCCC(C)C(=O)Cc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3
InChIKeyCRWYBXBKGMHTRM-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.81
Rot. Bonds4

About 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one

4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one (PubChem CID 54676992) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one
PubChem CID54676992
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one
SMILESCCC(C)C(=O)Cc1cc(O)c(C)c(=O)o1
InChIInChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3
InChIKeyCRWYBXBKGMHTRM-UHFFFAOYSA-N
XLogP1.81
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one (CID 54676992) is 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one is CCC(C)C(=O)Cc1cc(O)c(C)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one?
The InChIKey is CRWYBXBKGMHTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one?
4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one has a molecular weight of 224.26 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one is sourced from PubChem (CID 54676992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).