butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate

C11H14O5 — CID 54703246

IUPACbutan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
SMILESCCC(C)OC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H14O5/c1-4-6(2)15-10(13)9-8(12)5-7(3)16-11(9)14/h5-6,12H,4H2,1-3H3
InChIKeyYBAPGUAIYDVAFG-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.61
Rot. Bonds3

About butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate

butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate (PubChem CID 54703246) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
PubChem CID54703246
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namebutan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate
SMILESCCC(C)OC(=O)c1c(O)cc(C)oc1=O
InChIInChI=1S/C11H14O5/c1-4-6(2)15-10(13)9-8(12)5-7(3)16-11(9)14/h5-6,12H,4H2,1-3H3
InChIKeyYBAPGUAIYDVAFG-UHFFFAOYSA-N
XLogP1.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate?
The IUPAC name of butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate (CID 54703246) is butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate.
What is the SMILES notation for butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate?
The canonical SMILES for butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate is CCC(C)OC(=O)c1c(O)cc(C)oc1=O.
What is the InChIKey of butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate?
The InChIKey is YBAPGUAIYDVAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-4-6(2)15-10(13)9-8(12)5-7(3)16-11(9)14/h5-6,12H,4H2,1-3H3.
What are the key properties of butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate?
butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-hydroxy-6-methyl-2-oxopyran-3-carboxylate is sourced from PubChem (CID 54703246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).