(2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one

C11H16O3 — CID 15747714

IUPAC(2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one
SMILESCC(=O)C(C)C[C@@H]1O[C@@H](C)C=CC1=O
InChIInChI=1S/C11H16O3/c1-7(9(3)12)6-11-10(13)5-4-8(2)14-11/h4-5,7-8,11H,6H2,1-3H3/t7?,8-,11-/m0/s1
InChIKeyRMZNBNWJNANAAQ-ZEMFGHSESA-N
MW196.25 g/mol
LogP1.51
Rot. Bonds3

About (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one

(2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one (PubChem CID 15747714) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one
PubChem CID15747714
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one
SMILESCC(=O)C(C)C[C@@H]1O[C@@H](C)C=CC1=O
InChIInChI=1S/C11H16O3/c1-7(9(3)12)6-11-10(13)5-4-8(2)14-11/h4-5,7-8,11H,6H2,1-3H3/t7?,8-,11-/m0/s1
InChIKeyRMZNBNWJNANAAQ-ZEMFGHSESA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one?
The IUPAC name of (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one (CID 15747714) is (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one.
What is the SMILES notation for (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one?
The canonical SMILES for (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one is CC(=O)C(C)C[C@@H]1O[C@@H](C)C=CC1=O.
What is the InChIKey of (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one?
The InChIKey is RMZNBNWJNANAAQ-ZEMFGHSESA-N. The full InChI is InChI=1S/C11H16O3/c1-7(9(3)12)6-11-10(13)5-4-8(2)14-11/h4-5,7-8,11H,6H2,1-3H3/t7?,8-,11-/m0/s1.
What are the key properties of (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one?
(2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2-methyl-6-(2-methyl-3-oxobutyl)-2H-pyran-5-one is sourced from PubChem (CID 15747714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).