6-acetyl-4-methoxypyran-2-one

C8H8O4 — CID 42611989

IUPAC6-acetyl-4-methoxypyran-2-one
SMILESCOc1cc(C(C)=O)oc(=O)c1
InChIInChI=1S/C8H8O4/c1-5(9)7-3-6(11-2)4-8(10)12-7/h3-4H,1-2H3
InChIKeyMELHVRFNTXYFMN-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.85
Rot. Bonds2

About 6-acetyl-4-methoxypyran-2-one

6-acetyl-4-methoxypyran-2-one (PubChem CID 42611989) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 6-acetyl-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-acetyl-4-methoxypyran-2-one
PubChem CID42611989
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name6-acetyl-4-methoxypyran-2-one
SMILESCOc1cc(C(C)=O)oc(=O)c1
InChIInChI=1S/C8H8O4/c1-5(9)7-3-6(11-2)4-8(10)12-7/h3-4H,1-2H3
InChIKeyMELHVRFNTXYFMN-UHFFFAOYSA-N
XLogP0.85
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-4-methoxypyran-2-one?
The IUPAC name of 6-acetyl-4-methoxypyran-2-one (CID 42611989) is 6-acetyl-4-methoxypyran-2-one.
What is the SMILES notation for 6-acetyl-4-methoxypyran-2-one?
The canonical SMILES for 6-acetyl-4-methoxypyran-2-one is COc1cc(C(C)=O)oc(=O)c1.
What is the InChIKey of 6-acetyl-4-methoxypyran-2-one?
The InChIKey is MELHVRFNTXYFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5(9)7-3-6(11-2)4-8(10)12-7/h3-4H,1-2H3.
What are the key properties of 6-acetyl-4-methoxypyran-2-one?
6-acetyl-4-methoxypyran-2-one has a molecular weight of 168.15 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-4-methoxypyran-2-one is sourced from PubChem (CID 42611989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).