3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one

C11H16O3 — CID 143079893

IUPAC3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one
SMILESCCC(C)(C)Cc1cocc(O)c1=O
InChIInChI=1S/C11H16O3/c1-4-11(2,3)5-8-6-14-7-9(12)10(8)13/h6-7,12H,4-5H2,1-3H3
InChIKeyZODRNYWGERXADL-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.32
Rot. Bonds3

About 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one

3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one (PubChem CID 143079893) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one
PubChem CID143079893
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one
SMILESCCC(C)(C)Cc1cocc(O)c1=O
InChIInChI=1S/C11H16O3/c1-4-11(2,3)5-8-6-14-7-9(12)10(8)13/h6-7,12H,4-5H2,1-3H3
InChIKeyZODRNYWGERXADL-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one?
The IUPAC name of 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one (CID 143079893) is 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one?
The canonical SMILES for 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one is CCC(C)(C)Cc1cocc(O)c1=O.
What is the InChIKey of 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one?
The InChIKey is ZODRNYWGERXADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-11(2,3)5-8-6-14-7-9(12)10(8)13/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one?
3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one has a molecular weight of 196.25 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 143079893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).