3-methoxy-2-methylpyran-4-one

C7H8O3 — CID 587693

IUPAC3-methoxy-2-methylpyran-4-one
SMILESCOc1c(C)occc1=O
InChIInChI=1S/C7H8O3/c1-5-7(9-2)6(8)3-4-10-5/h3-4H,1-2H3
InChIKeyNGGPLHHTRNJSDT-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.96
Rot. Bonds1

About 3-methoxy-2-methylpyran-4-one

3-methoxy-2-methylpyran-4-one (PubChem CID 587693) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 3-methoxy-2-methylpyran-4-one.

Molecular Properties

Compound Name3-methoxy-2-methylpyran-4-one
PubChem CID587693
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name3-methoxy-2-methylpyran-4-one
SMILESCOc1c(C)occc1=O
InChIInChI=1S/C7H8O3/c1-5-7(9-2)6(8)3-4-10-5/h3-4H,1-2H3
InChIKeyNGGPLHHTRNJSDT-UHFFFAOYSA-N
XLogP0.96
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methylpyran-4-one?
The IUPAC name of 3-methoxy-2-methylpyran-4-one (CID 587693) is 3-methoxy-2-methylpyran-4-one.
What is the SMILES notation for 3-methoxy-2-methylpyran-4-one?
The canonical SMILES for 3-methoxy-2-methylpyran-4-one is COc1c(C)occc1=O.
What is the InChIKey of 3-methoxy-2-methylpyran-4-one?
The InChIKey is NGGPLHHTRNJSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-5-7(9-2)6(8)3-4-10-5/h3-4H,1-2H3.
What are the key properties of 3-methoxy-2-methylpyran-4-one?
3-methoxy-2-methylpyran-4-one has a molecular weight of 140.14 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylpyran-4-one is sourced from PubChem (CID 587693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).