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

C12H16O3 — CID 146682838

IUPAC2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one
SMILESCC(=O)[C@@H](C)c1oc(C)c(C)c(=O)c1C
InChIInChI=1S/C12H16O3/c1-6(9(4)13)12-8(3)11(14)7(2)10(5)15-12/h6H,1-5H3/t6-/m1/s1
InChIKeyILSZIMHQQLEQOP-ZCFIWIBFSA-N
MW208.26 g/mol
LogP2.26
Rot. Bonds2

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

2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one (PubChem CID 146682838) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one
PubChem CID146682838
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one
SMILESCC(=O)[C@@H](C)c1oc(C)c(C)c(=O)c1C
InChIInChI=1S/C12H16O3/c1-6(9(4)13)12-8(3)11(14)7(2)10(5)15-12/h6H,1-5H3/t6-/m1/s1
InChIKeyILSZIMHQQLEQOP-ZCFIWIBFSA-N
XLogP2.26
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one?
The IUPAC name of 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one (CID 146682838) is 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one.
What is the SMILES notation for 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one?
The canonical SMILES for 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one is CC(=O)[C@@H](C)c1oc(C)c(C)c(=O)c1C.
What is the InChIKey of 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one?
The InChIKey is ILSZIMHQQLEQOP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H16O3/c1-6(9(4)13)12-8(3)11(14)7(2)10(5)15-12/h6H,1-5H3/t6-/m1/s1.
What are the key properties of 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one?
2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one has a molecular weight of 208.26 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[(2S)-3-oxobutan-2-yl]pyran-4-one is sourced from PubChem (CID 146682838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).