3-methyl-1,4-dioxane-2,5-dione

C5H6O4 — CID 10290813

IUPAC3-methyl-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)COC1=O
InChIInChI=1S/C5H6O4/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3
InChIKeyMVXNGTMKSZHHCO-UHFFFAOYSA-N
MW130.10 g/mol
LogP-0.53
Rot. Bonds

About 3-methyl-1,4-dioxane-2,5-dione

3-methyl-1,4-dioxane-2,5-dione (PubChem CID 10290813) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is 3-methyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1,4-dioxane-2,5-dione
PubChem CID10290813
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name3-methyl-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)COC1=O
InChIInChI=1S/C5H6O4/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3
InChIKeyMVXNGTMKSZHHCO-UHFFFAOYSA-N
XLogP-0.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3-methyl-1,4-dioxane-2,5-dione (CID 10290813) is 3-methyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3-methyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3-methyl-1,4-dioxane-2,5-dione is CC1OC(=O)COC1=O.
What is the InChIKey of 3-methyl-1,4-dioxane-2,5-dione?
The InChIKey is MVXNGTMKSZHHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4/c1-3-5(7)8-2-4(6)9-3/h3H,2H2,1H3.
What are the key properties of 3-methyl-1,4-dioxane-2,5-dione?
3-methyl-1,4-dioxane-2,5-dione has a molecular weight of 130.10 g/mol, XLogP of -0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 10290813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).