3-ethoxy-2-methyl-2H-pyran-5-one

C8H12O3 — CID 18000973

IUPAC3-ethoxy-2-methyl-2H-pyran-5-one
SMILESCCOC1=CC(=O)COC1C
InChIInChI=1S/C8H12O3/c1-3-10-8-4-7(9)5-11-6(8)2/h4,6H,3,5H2,1-2H3
InChIKeyXEQIWQHMFVNBRO-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About 3-ethoxy-2-methyl-2H-pyran-5-one

3-ethoxy-2-methyl-2H-pyran-5-one (PubChem CID 18000973) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-2H-pyran-5-one.

Molecular Properties

Compound Name3-ethoxy-2-methyl-2H-pyran-5-one
PubChem CID18000973
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-ethoxy-2-methyl-2H-pyran-5-one
SMILESCCOC1=CC(=O)COC1C
InChIInChI=1S/C8H12O3/c1-3-10-8-4-7(9)5-11-6(8)2/h4,6H,3,5H2,1-2H3
InChIKeyXEQIWQHMFVNBRO-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-2H-pyran-5-one?
The IUPAC name of 3-ethoxy-2-methyl-2H-pyran-5-one (CID 18000973) is 3-ethoxy-2-methyl-2H-pyran-5-one.
What is the SMILES notation for 3-ethoxy-2-methyl-2H-pyran-5-one?
The canonical SMILES for 3-ethoxy-2-methyl-2H-pyran-5-one is CCOC1=CC(=O)COC1C.
What is the InChIKey of 3-ethoxy-2-methyl-2H-pyran-5-one?
The InChIKey is XEQIWQHMFVNBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-10-8-4-7(9)5-11-6(8)2/h4,6H,3,5H2,1-2H3.
What are the key properties of 3-ethoxy-2-methyl-2H-pyran-5-one?
3-ethoxy-2-methyl-2H-pyran-5-one has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-2H-pyran-5-one is sourced from PubChem (CID 18000973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).