5-acetyl-6-methyl-1,4-dioxin-2-one

C7H8O4 — CID 12037224

IUPAC5-acetyl-6-methyl-1,4-dioxin-2-one
SMILESCC(=O)C1=C(C)OC(=O)CO1
InChIInChI=1S/C7H8O4/c1-4(8)7-5(2)11-6(9)3-10-7/h3H2,1-2H3
InChIKeyUUFJQWOXNPVRGZ-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.38
Rot. Bonds1

About 5-acetyl-6-methyl-1,4-dioxin-2-one

5-acetyl-6-methyl-1,4-dioxin-2-one (PubChem CID 12037224) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 5-acetyl-6-methyl-1,4-dioxin-2-one.

Molecular Properties

Compound Name5-acetyl-6-methyl-1,4-dioxin-2-one
PubChem CID12037224
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name5-acetyl-6-methyl-1,4-dioxin-2-one
SMILESCC(=O)C1=C(C)OC(=O)CO1
InChIInChI=1S/C7H8O4/c1-4(8)7-5(2)11-6(9)3-10-7/h3H2,1-2H3
InChIKeyUUFJQWOXNPVRGZ-UHFFFAOYSA-N
XLogP0.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-1,4-dioxin-2-one?
The IUPAC name of 5-acetyl-6-methyl-1,4-dioxin-2-one (CID 12037224) is 5-acetyl-6-methyl-1,4-dioxin-2-one.
What is the SMILES notation for 5-acetyl-6-methyl-1,4-dioxin-2-one?
The canonical SMILES for 5-acetyl-6-methyl-1,4-dioxin-2-one is CC(=O)C1=C(C)OC(=O)CO1.
What is the InChIKey of 5-acetyl-6-methyl-1,4-dioxin-2-one?
The InChIKey is UUFJQWOXNPVRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4(8)7-5(2)11-6(9)3-10-7/h3H2,1-2H3.
What are the key properties of 5-acetyl-6-methyl-1,4-dioxin-2-one?
5-acetyl-6-methyl-1,4-dioxin-2-one has a molecular weight of 156.14 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-1,4-dioxin-2-one is sourced from PubChem (CID 12037224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).