4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one

C11H14O5 — CID 153315827

IUPAC4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one
SMILESCc1cc(O)c(C(=O)COC(C)C)c(=O)o1
InChIInChI=1S/C11H14O5/c1-6(2)15-5-9(13)10-8(12)4-7(3)16-11(10)14/h4,6,12H,5H2,1-3H3
InChIKeyYDKAEKUOCBGUBN-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.26
Rot. Bonds4

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

4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one (PubChem CID 153315827) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one
PubChem CID153315827
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one
SMILESCc1cc(O)c(C(=O)COC(C)C)c(=O)o1
InChIInChI=1S/C11H14O5/c1-6(2)15-5-9(13)10-8(12)4-7(3)16-11(10)14/h4,6,12H,5H2,1-3H3
InChIKeyYDKAEKUOCBGUBN-UHFFFAOYSA-N
XLogP1.26
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one (CID 153315827) is 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one is Cc1cc(O)c(C(=O)COC(C)C)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one?
The InChIKey is YDKAEKUOCBGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(2)15-5-9(13)10-8(12)4-7(3)16-11(10)14/h4,6,12H,5H2,1-3H3.
What are the key properties of 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one?
4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one has a molecular weight of 226.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-(2-propan-2-yloxyacetyl)pyran-2-one is sourced from PubChem (CID 153315827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).