5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one

C9H14O3 — CID 101011996

IUPAC5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
SMILESCCC1=C(O)CC(C)(C)OC1=O
InChIInChI=1S/C9H14O3/c1-4-6-7(10)5-9(2,3)12-8(6)11/h10H,4-5H2,1-3H3
InChIKeyHYPYUQKWADRYLN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.93
Rot. Bonds1

About 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one

5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one (PubChem CID 101011996) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
PubChem CID101011996
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
SMILESCCC1=C(O)CC(C)(C)OC1=O
InChIInChI=1S/C9H14O3/c1-4-6-7(10)5-9(2,3)12-8(6)11/h10H,4-5H2,1-3H3
InChIKeyHYPYUQKWADRYLN-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The IUPAC name of 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one (CID 101011996) is 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The canonical SMILES for 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one is CCC1=C(O)CC(C)(C)OC1=O.
What is the InChIKey of 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
The InChIKey is HYPYUQKWADRYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-7(10)5-9(2,3)12-8(6)11/h10H,4-5H2,1-3H3.
What are the key properties of 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one?
5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one has a molecular weight of 170.21 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one is sourced from PubChem (CID 101011996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).