4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one

C11H14O4 — CID 170989202

IUPAC4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one
SMILESCC(=O)[C@@H](C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C11H14O4/c1-5(8(4)12)10-6(2)9(13)7(3)11(14)15-10/h5,13H,1-4H3/t5-/m1/s1
InChIKeyFPFHZARMGGXZGQ-RXMQYKEDSA-N
MW210.23 g/mol
LogP1.65
Rot. Bonds2

About 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one

4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one (PubChem CID 170989202) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one
PubChem CID170989202
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one
SMILESCC(=O)[C@@H](C)c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C11H14O4/c1-5(8(4)12)10-6(2)9(13)7(3)11(14)15-10/h5,13H,1-4H3/t5-/m1/s1
InChIKeyFPFHZARMGGXZGQ-RXMQYKEDSA-N
XLogP1.65
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one?
The IUPAC name of 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one (CID 170989202) is 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one?
The canonical SMILES for 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one is CC(=O)[C@@H](C)c1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one?
The InChIKey is FPFHZARMGGXZGQ-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H14O4/c1-5(8(4)12)10-6(2)9(13)7(3)11(14)15-10/h5,13H,1-4H3/t5-/m1/s1.
What are the key properties of 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one?
4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one has a molecular weight of 210.23 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,5-dimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-2-one is sourced from PubChem (CID 170989202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).