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

C9H14O2 — CID 12872506

IUPAC3-ethyl-3,4-dimethyl-2H-pyran-6-one
SMILESCCC1(C)COC(=O)C=C1C
InChIInChI=1S/C9H14O2/c1-4-9(3)6-11-8(10)5-7(9)2/h5H,4,6H2,1-3H3
InChIKeyQKNWHBFEWMSZAC-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.91
Rot. Bonds1

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

3-ethyl-3,4-dimethyl-2H-pyran-6-one (PubChem CID 12872506) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-ethyl-3,4-dimethyl-2H-pyran-6-one.

Molecular Properties

Compound Name3-ethyl-3,4-dimethyl-2H-pyran-6-one
PubChem CID12872506
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-ethyl-3,4-dimethyl-2H-pyran-6-one
SMILESCCC1(C)COC(=O)C=C1C
InChIInChI=1S/C9H14O2/c1-4-9(3)6-11-8(10)5-7(9)2/h5H,4,6H2,1-3H3
InChIKeyQKNWHBFEWMSZAC-UHFFFAOYSA-N
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,4-dimethyl-2H-pyran-6-one?
The IUPAC name of 3-ethyl-3,4-dimethyl-2H-pyran-6-one (CID 12872506) is 3-ethyl-3,4-dimethyl-2H-pyran-6-one.
What is the SMILES notation for 3-ethyl-3,4-dimethyl-2H-pyran-6-one?
The canonical SMILES for 3-ethyl-3,4-dimethyl-2H-pyran-6-one is CCC1(C)COC(=O)C=C1C.
What is the InChIKey of 3-ethyl-3,4-dimethyl-2H-pyran-6-one?
The InChIKey is QKNWHBFEWMSZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-9(3)6-11-8(10)5-7(9)2/h5H,4,6H2,1-3H3.
What are the key properties of 3-ethyl-3,4-dimethyl-2H-pyran-6-one?
3-ethyl-3,4-dimethyl-2H-pyran-6-one has a molecular weight of 154.21 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,4-dimethyl-2H-pyran-6-one is sourced from PubChem (CID 12872506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).