6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one

C9H14O3 — CID 135058249

IUPAC6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one
SMILESCCC1(O)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-9(11)6-5-7(10)8(2,3)12-9/h5-6,11H,4H2,1-3H3
InChIKeyHIRAJSAJNNCDJV-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds1

About 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one

6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one (PubChem CID 135058249) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one.

Molecular Properties

Compound Name6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one
PubChem CID135058249
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one
SMILESCCC1(O)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C9H14O3/c1-4-9(11)6-5-7(10)8(2,3)12-9/h5-6,11H,4H2,1-3H3
InChIKeyHIRAJSAJNNCDJV-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Hydroxy-2,2-dimethyl-2H-pyran-3(6H)-one
CID 13929384
6-hydroxy-2,6-dimethyl-2H-pyran-3(6H)-one
CID 11040796
Hydroxy-2-methyl-2h-pyran-3-(6h)one
CID 129720139
6-Hydroxy-2,2,6-trimethyl-2H-pyran-3(6H)-one
CID 11126499
6-Hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 11194577
2,6-Diethyl-6-hydroxy-2-methylpyran-3-one
CID 134860262
6-Butyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058375
2,2-Diethyl-6-hydroxy-6-methylpyran-3-one
CID 135059633
6-Hydroxy-2,2-dimethyl-6-propylpyran-3-one
CID 135075746
1-Hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 14087803
5-Butyl-1-hydroxy-8-oxabicyclo(3.2.1)octa-3,6-dien-2-one
CID 14087805
2,2,6,6-Tetramethylpyran-3-one
CID 14929331

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one?
The IUPAC name of 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one (CID 135058249) is 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one.
What is the SMILES notation for 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one?
The canonical SMILES for 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one is CCC1(O)C=CC(=O)C(C)(C)O1.
What is the InChIKey of 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one?
The InChIKey is HIRAJSAJNNCDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-9(11)6-5-7(10)8(2,3)12-9/h5-6,11H,4H2,1-3H3.
What are the key properties of 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one?
6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-6-hydroxy-2,2-dimethylpyran-3-one is sourced from PubChem (CID 135058249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).