4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one

C11H16O3 — CID 163109564

IUPAC4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1c(O)cc(CCC(C)C)oc1=O
InChIInChI=1S/C11H16O3/c1-7(2)4-5-9-6-10(12)8(3)11(13)14-9/h6-7,12H,4-5H2,1-3H3
InChIKeyHZYHYBFBTTXYOG-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.24
Rot. Bonds3

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

4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one (PubChem CID 163109564) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one
PubChem CID163109564
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1c(O)cc(CCC(C)C)oc1=O
InChIInChI=1S/C11H16O3/c1-7(2)4-5-9-6-10(12)8(3)11(13)14-9/h6-7,12H,4-5H2,1-3H3
InChIKeyHZYHYBFBTTXYOG-UHFFFAOYSA-N
XLogP2.24
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one?
The IUPAC name of 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one (CID 163109564) is 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one is Cc1c(O)cc(CCC(C)C)oc1=O.
What is the InChIKey of 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one?
The InChIKey is HZYHYBFBTTXYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(2)4-5-9-6-10(12)8(3)11(13)14-9/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one?
4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-6-(3-methylbutyl)pyran-2-one is sourced from PubChem (CID 163109564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).